Orb1686949
Also known as 1-[(3S)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-chloroprop-2-en-1-one
Key facts
What buyers check first
- CAS number
- 2041789-14-2
- Formula
- C25H23ClN6O2
- Molar mass
- 474.95 g/mol
- HS code
- 293359
- Category
- Screening compounds
What is Orb1686949?
Plain description, key identifiers and synonyms
Orb1686949 is a chemical substance with the molecular formula C25H23ClN6O2 and a molar mass of 474.95 g/mol. Its CAS registry number is 2041789-14-2. The IUPAC name is 1-[(3S)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-chloroprop-2-en-1-one.
Identifiers
Registry numbers, names and line notations, tap to copy
- IUPAC name
- 1-[(3S)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-chloroprop-2-en-1-one
- CAS number
- 2041789-14-2
- Molecular formula
- C25H23ClN6O2
- InChIKey
- ANUFNSMCYNDJKN-SFHVURJKSA-N
- InChI
- InChI=1S/C25H23ClN6O2/c1-16(26)25(33)31-13-5-6-18(14-31)32-24-21(23(27)28-15-29-24)22(30-32)17-9-11-20(12-10-17)34-19-7-3-2-4-8-19/h2-4,7-12,15,18H,1,5-6,13-14H2,(H2,27,28,29)/t18-/m0/s1
- Canonical SMILES
- C=C(Cl)C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
- Isomeric SMILES
- C=C(C(=O)N1CCC[C@@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N)Cl
Synonyms
- 1-[(3S)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-chloroprop-2-en-1-one
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 | 474.95 g/molcalc.Computed value |
|---|---|
| Exact mass | 474.1571 Dacalc.Computed value |
| LogP (octanol/water) | 4.78calc.Computed value |
| Topological polar surface area | 99.16 Ųcalc.Computed value |
| Hydrogen bond donors | 1calc.Computed value |
| Hydrogen bond acceptors | 6calc.Computed value |
| Rotatable bonds | 5calc.Computed value |
| Heavy atoms | 34calc.Computed value |
| Rings | 5calc.Computed value |
| Aromatic rings | 4calc.Computed value |
| Fraction sp3 carbons | 0.2calc.Computed value |
| Formal charge | 0calc.Computed value |
| Stereocentres | 1calc.Computed value |
| Lipinski rule of five | Passes (0 violations)calc.Computed value |
Calculated for screening. Confirm critical figures with the supplier.
Murcko scaffold
The ring system that remains when every side chain is removed
c1ccc(Oc2ccc(-c3nn(C4CCCNC4)c4ncncc34)cc2)cc1
5 rings, 28 atoms.
64 other chemicals share this scaffoldSafety 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.
Orb1686949 suppliers
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Orb1686949 price
Indicative price range per kg from live supplier offers
Suppliers quote this chemical on request. Send one free request and compare quotes side by side.
Uses and applications
What the substance is used for, by industry and function
Industries and functions
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 Orb1686949 is traded under.
Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring, other
- Ireland43.6%
- Switzerland * partner reported26.3%
- China7.9%
- Slovenia30.3%
- United States30.1%
- Germany15.3%
* Partner reported figures, a lower bound.
The HS code shown for Orb1686949 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.
Related chemicals
Parent and salt forms, stereoisomers, similar structures and isomers
Similar structures
Nearest neighbours by Morgan fingerprint Tanimoto similarity
![(R)-1-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)-2-methylprop-2-en-1-one (Ibrutinib Impurity) chemical structure, C26H26N6O2, CAS 2797253-43-9](/s/SVIZVWRMNNDHOC-LJQANCHMSA-N.svg)
![(R)-4-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carbonyl)pent-4-enoic acid chemical structure, C28H28N6O4, CAS 2052279-48-6](/s/AECOEEIYLWEDRG-HXUWFJFHSA-N.svg)
![(R)-1-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)ethanone chemical structure, C24H24N6O2, CAS 1288338-95-3](/s/UGQZHVLBHJPPMY-GOSISDBHSA-N.svg)
![1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-chloroethan-1-one chemical structure, C24H23ClN6O2, CAS 936563-89-2](/s/BCYQQNGYLQGVGY-UHFFFAOYSA-N.svg)
![(R)-1-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)-2-chloroethanone chemical structure, C24H23ClN6O2, CAS 2444702-76-3](/s/BCYQQNGYLQGVGY-QGZVFWFLSA-N.svg)
![(R)-1-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)-2-hydroxyethanone chemical structure, C24H24N6O3, CAS 1288338-94-2](/s/ULBXBCIRPRBVMM-QGZVFWFLSA-N.svg)
![(R)-1-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)-3-chloropropan-1-one chemical structure, C25H25ClN6O2, CAS 1288338-96-4](/s/VJQOEGZWPHTCTQ-GOSISDBHSA-N.svg)
Same formula isomers
Different compounds that share this molecular formula
![1-{3-[3-(3-Chlorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-YL}-N-[(pyridin-3-yl)methyl]piperidine-4-carboxamide chemical structure, C25H23ClN6O2, CAS 1351818-45-5](/s/RDIXTQIMSOEOQH-UHFFFAOYSA-N.svg)
![3-(1H-Indol-3-yl)-4-[2-(4-methyl-piperazin-1-yl)-quinazolin-4-yl]-pyrrole-2,5-dione chloride chemical structure, C25H23ClN6O2, CAS 1058706-32-3](/s/ZDEDHGJNAAGSHW-UHFFFAOYSA-N.svg)
Frequently asked questions
Quick answers about Orb1686949, based on the data on this page
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Guides for buyers
Practical guides that help when you source, ship or handle Orb1686949
- Guide, Chemical identityCAS registry numbers explainedWhat a CAS number identifies, how the check digit works, why one chemical can have several numbers and what a CAS number cannot tell you about a product.Read
- Article, SourcingHow to write an RFQ that gets fast and accurate quotesWhat suppliers need to quote quickly and comparably: exact product identity, quantity and packing, delivery terms, documents, samples and payment, with a ready to use template.Read
- Guide, Trade and logisticsHS codes for chemicals and why they matterHow the Harmonized System classifies chemicals, the chapters that matter, the rules for chemically defined compounds and mixtures, and practical steps to find the right code.Read
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