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Screening compounds

Thz531

Also known as (R,E)-N-(4-(3-((5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl)amino)piperidine-1-carbonyl)phenyl)-4-(dimethylamino)but-2-enamide, (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide, THZ 531

CAS 1702809-17-3Formula C30H32ClN7O2Molar mass 558.09 g/mol
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Thz531 chemical structure, C30H32ClN7O2, CAS 1702809-17-3
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
1702809-17-3
Formula
C30H32ClN7O2
Molar mass
558.09 g/mol
HS code
293359
Category
Screening compounds

What is Thz531?

Plain description, key identifiers and synonyms

THZ531 is a member of the class of indoles that is 5-chloro-4-(1H-indol-3-yl)-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine in which the piperidine NH group is substituted by a 4-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}benzoyl group. It is a first-in-class CDK12 and CDK13 covalent kinase inhibitor with IC50 of 158 nM and 69 nM, respectively. It has a role as an antineoplastic agent, an apoptosis inducer and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a secondary carboxamide, a member of indoles, an organochlorine compound, an aminopyrimidine, a N-acylpiperidine, a secondary amino compound and an enamide.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CAS number
1702809-17-3
Molecular formula
C30H32ClN7O2
MDL number
MFCD31563595
InChIKey
RUBYHLPRZRMTJO-MOVYNIQHSA-N
InChI
InChI=1S/C30H32ClN7O2/c1-37(2)15-6-10-27(39)34-21-13-11-20(12-14-21)29(40)38-16-5-7-22(19-38)35-30-33-18-25(31)28(36-30)24-17-32-26-9-4-3-8-23(24)26/h3-4,6,8-14,17-18,22,32H,5,7,15-16,19H2,1-2H3,(H,34,39)(H,33,35,36)/b10-6+/t22-/m1/s1
Canonical SMILES
CN(C)CC=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
Isomeric SMILES
CN(C)C/C=C/C(=O)NC1=CC=C(C=C1)C(=O)N2CCC[C@H](C2)NC3=NC=C(C(=N3)C4=CNC5=CC=CC=C54)Cl

Synonyms

  • (R,E)-N-(4-(3-((5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl)amino)piperidine-1-carbonyl)phenyl)-4-(dimethylamino)but-2-enamide
  • (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
  • THZ 531
  • (2E)-N-[4-[[(3R)-3-[[5-Chloro-4-(1H-indol-3-yl)-2-pyrimidinyl]amino]-1-piperidinyl]carbonyl]phenyl]-4-(dimethylamino)-2-butenamide
  • (R,E)-N-(4-(3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)piperidine-1-carbonyl)phenyl)-4-(dimethylamino)but-2-enamide
  • THZ531 HCl
  • THZ-531 HCl
  • C30H32ClN7O2
  • THZ531?
  • (2E)-N-(4-{[(3R)-3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}piperidin-1-yl]carbonyl}phenyl)-4-(dimethylamino)but-2-enamide

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
558.09 g/molcalc.
Exact mass
557.2306 Dacalc.
LogP (octanol/water)
5.05calc.
Topological polar surface area
106.3 Ųcalc.
Hydrogen bond donors
3calc.
Hydrogen bond acceptors
6calc.
Rotatable bonds
8calc.
Heavy atoms
40calc.
Rings
5calc.
Aromatic rings
4calc.
Fraction sp3 carbons
0.27calc.
Formal charge
0calc.
Stereocentres
1calc.
Lipinski rule of five
Fails (2 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C(c1ccccc1)N1CCCC(Nc2nccc(-c3c[nH]c4ccccc34)n2)C1

O=C(c1ccccc1)N1CCCC(Nc2nccc(-c3c[nH]c4ccccc34)n2)C1

5 rings, 30 atoms.

1 other chemical share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Thz531 suppliers

Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings

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  • Axon Medchem
    United States, RestonUnclaimed profile
    Thz531Grade, purity and minimum order on request
    Price on request
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Where suppliers are based

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Thz531 price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Roles

  • antineoplastic agent
  • apoptosis inducer
  • enzyme inhibitor
  • pharmaceutical
  • protein kinase inhibitor

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Thz531 is traded under.

HS 2933.59Indicative HS code

Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring, other

World exports in 2024
$18.4B
+10.5% vs 2023, imports $24.8B
2019 to 2024
Top exporters
  1. Ireland43.6%
  2. Switzerland * partner reported26.3%
  3. China7.9%
Top importers
  1. Slovenia30.3%
  2. United States30.1%
  3. Germany15.3%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Thz531 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Thz531, based on the data on this page

What is Thz531?

THZ531 is a member of the class of indoles that is 5-chloro-4-(1H-indol-3-yl)-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine in which the piperidine NH group is substituted by a 4-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}benzoyl group.

What is the CAS number of Thz531?

The CAS registry number of Thz531 is 1702809-17-3.

What is the molecular formula and weight of Thz531?

The molecular formula of Thz531 is C30H32ClN7O2 and its molar mass is 558.09 g/mol.

What is Thz531 used for?

Known uses and roles of Thz531 include building blocks in research and laboratory, screening compounds in research and laboratory, antineoplastic agent, apoptosis inducer, enzyme inhibitor and 2 more.

Is Thz531 hazardous?

No GHS hazard classification for Thz531 is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Thz531?

Thz531 is usually classified under HS code 293359 (Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Thz531?

CompoundList lists 1 supplier of Thz531 in United States. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Thz531?

Suppliers quote Thz531 on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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