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Screening compounds

Shr0302

Also known as Ivarmacitinib, SHR0302 base, SHR0302 FREE BASE

CAS 1445987-21-2Formula C18H22N8O2SMolar mass 414.50 g/mol
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Shr0302 chemical structure, C18H22N8O2S, CAS 1445987-21-2
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
1445987-21-2
Formula
C18H22N8O2S
Molar mass
414.50 g/mol
HS code
293499
Category
Screening compounds

What is Shr0302?

Plain description, key identifiers and synonyms

Shr0302 is a chemical substance with the molecular formula C18H22N8O2S and a molar mass of 414.50 g/mol. Its CAS registry number is 1445987-21-2. The IUPAC name is (3aS,6aR)-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(3aS,6aR)-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CAS number
1445987-21-2
Molecular formula
C18H22N8O2S
UNII
K6K4B9Z5TV
MDL number
MFCD32701909
InChIKey
DNBCBAXDWNDRNO-FOSCPWQOSA-N
InChI
InChI=1S/C18H22N8O2S/c1-25(15-13-3-4-19-14(13)20-9-21-15)12-5-10-7-26(8-11(10)6-12)18(27)23-17-22-16(28-2)24-29-17/h3-4,9-12H,5-8H2,1-2H3,(H,19,20,21)(H,22,23,24,27)/t10-,11+,12?
Canonical SMILES
COc1nsc(NC(=O)N2CC3CC(N(C)c4ncnc5[nH]ccc45)CC3C2)n1
Isomeric SMILES
CN(C1C[C@@H]2CN(C[C@@H]2C1)C(=O)NC3=NC(=NS3)OC)C4=NC=NC5=C4C=CN5

Synonyms

  • Ivarmacitinib
  • SHR0302 base
  • SHR0302 FREE BASE
  • SHR-0302 FREE BASE
  • rel-(3aR,5s,6aS)-N-(3-Methoxy-1,2,4-thiadiazol-5-yl)-5-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)hexahydrocyclopenta[c]pyrrole-2(1H)-carboxamide
  • (3aS,6aR)-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
  • Ivarmacitinib (USAN)
  • (3aR,5s,6aS)-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-5-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)hexahydrocyclopenta[c]pyrrole-2(1H)-carboxamide
  • Asuda (China)
  • SHR 0302
  • WHO 11823
  • example 34
  • US9527851, 34
  • US9527851, 74
  • (3aR,5R,6aS)-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-5-[methyl({7H-pyrrolo[2,3-d]pyrimidin-4-yl})amino]-octahydrocyclopenta[c]pyrrole-2-carboxamide
  • (3Ar,5S,6as)-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-5-(methyl (7H-pyrrolo(2,3- d)pyrimidin-4-yl)amino) hexahydrocyclopenta(c)pyrrole-2(1H)-carboxamide
  • (3aR,5s,6aS)-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-5-(methyl (7H-pyrrolo(2,3-d)pyrimidin-4-yl)amino) hexahydrocyclopenta(c)pyrrole-2(1H)-carboxamide
  • (3aR,5s,6aS)-rel-N-(3-Methoxy-1,2,4-thiadiazol-5-yl)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]hexahydrocyclopenta[c]pyrrole-2(1H)-carboxamide
  • (3aR,6aS)-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide

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
414.50 g/molcalc.
Exact mass
414.1586 Dacalc.
LogP (octanol/water)
2.2calc.
Topological polar surface area
112.2 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
8calc.
Rotatable bonds
4calc.
Heavy atoms
29calc.
Rings
5calc.
Aromatic rings
3calc.
Fraction sp3 carbons
0.5calc.
Formal charge
0calc.
Stereocentres
3calc.
Lipinski rule of five
Passes (0 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(Nc1ncns1)N1CC2CC(Nc3ncnc4[nH]ccc34)CC2C1

O=C(Nc1ncns1)N1CC2CC(Nc3ncnc4[nH]ccc34)CC2C1

5 rings, 26 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.

Shr0302 suppliers

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Shr0302 price

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Uses and applications

What the substance is used for, by industry and function

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 Shr0302 is traded under.

HS 2934.99Indicative HS code

Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934

World exports in 2024
$26.7B
+15.0% vs 2023, imports $26.3B
2019 to 2024
Top exporters
  1. Ireland26.3%
  2. China15.7%
  3. Singapore10.3%
Top importers
  1. United States24.5%
  2. Germany23.1%
  3. Japan4.5%
Reported customs values in USD, not prices.Full trade data

The HS code shown for Shr0302 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Shr0302, based on the data on this page

What is Shr0302?

Shr0302 is a chemical substance with the molecular formula C18H22N8O2S and a molar mass of 414.50 g/mol. Its CAS registry number is 1445987-21-2.

What is the CAS number of Shr0302?

The CAS registry number of Shr0302 is 1445987-21-2.

What is the molecular formula and weight of Shr0302?

The molecular formula of Shr0302 is C18H22N8O2S and its molar mass is 414.50 g/mol.

What is Shr0302 used for?

Known uses and roles of Shr0302 include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Shr0302 hazardous?

No GHS hazard classification for Shr0302 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 Shr0302?

Shr0302 is usually classified under HS code 293499 (Nucleic acids and their salts, whether or not chemically defined, other heterocyclic…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Shr0302?

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What is the price of Shr0302?

Suppliers quote Shr0302 on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

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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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