6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(3-fluoro-4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one

C₃₀H₂₈ClFN₆OS — CID 89474094

About 6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(3-fluoro-4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one

6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(3-fluoro-4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 89474094) has the molecular formula C₃₀H₂₈ClFN₆OS and a molecular weight of 575.11 g/mol. Its IUPAC name is 6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(3-fluoro-4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(3-fluoro-4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 89474094
• Molecular Formula: C₃₀H₂₈ClFN₆OS
• Molecular Weight: 575.11 g/mol
• Exact Mass: 574.17
• IUPAC Name: 6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(3-fluoro-4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCn1c(=O)c(-c2ccc(-c3cnc(C)s3)cc2Cl)cc2cnc(Nc3ccc(C4CCNCC4)c(F)c3)nc21
• InChI: InChI=1S/C30H28ClFN6OS/c1-3-38-28-20(12-24(29(38)39)23-6-4-19(13-25(23)31)27-16-34-17(2)40-27)15-35-30(37-28)36-21-5-7-22(26(32)14-21)18-8-10-33-11-9-18/h4-7,12-16,18,33H,3,8-11H2,1-2H3,(H,35,36,37)
• InChIKey: BMXSEJFCUBSMEP-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.11
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(3-fluoro-4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(3-fluoro-4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 89474094) is 6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(3-fluoro-4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(3-fluoro-4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(3-fluoro-4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(-c3cnc(C)s3)cc2Cl)cc2cnc(Nc3ccc(C4CCNCC4)c(F)c3)nc21.

What is the InChIKey of 6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(3-fluoro-4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is BMXSEJFCUBSMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN6OS/c1-3-38-28-20(12-24(29(38)39)23-6-4-19(13-25(23)31)27-16-34-17(2)40-27)15-35-30(37-28)36-21-5-7-22(26(32)14-21)18-8-10-33-11-9-18/h4-7,12-16,18,33H,3,8-11H2,1-2H3,(H,35,36,37).

What are the key properties of 6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(3-fluoro-4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(3-fluoro-4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 575.11 g/mol, XLogP of 6.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(3-fluoro-4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 89474094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 89474094 — identifiers, structure, computed properties (public domain)

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