4-[3-chloro-4-[8-ethyl-2-(3-fluoro-4-piperidin-4-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-N-methylpyridine-2-carboxamide

C₃₃H₃₁ClFN₇O₂ — CID 89474010

About 4-[3-chloro-4-[8-ethyl-2-(3-fluoro-4-piperidin-4-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-N-methylpyridine-2-carboxamide

4-[3-chloro-4-[8-ethyl-2-(3-fluoro-4-piperidin-4-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-N-methylpyridine-2-carboxamide (PubChem CID 89474010) has the molecular formula C₃₃H₃₁ClFN₇O₂ and a molecular weight of 612.11 g/mol. Its IUPAC name is 4-[3-chloro-4-[8-ethyl-2-(3-fluoro-4-piperidin-4-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[8-ethyl-2-(3-fluoro-4-piperidin-4-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-N-methylpyridine-2-carboxamide
• PubChem CID: 89474010
• Molecular Formula: C₃₃H₃₁ClFN₇O₂
• Molecular Weight: 612.11 g/mol
• Exact Mass: 611.22
• IUPAC Name: 4-[3-chloro-4-[8-ethyl-2-(3-fluoro-4-piperidin-4-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-N-methylpyridine-2-carboxamide
• SMILES: CCn1c(=O)c(-c2ccc(-c3ccnc(C(=O)NC)c3)cc2Cl)cc2cnc(Nc3ccc(C4CCNCC4)c(F)c3)nc21
• InChI: InChI=1S/C33H31ClFN7O2/c1-3-42-30-22(18-39-33(41-30)40-23-5-7-24(28(35)17-23)19-8-11-37-12-9-19)14-26(32(42)44)25-6-4-20(15-27(25)34)21-10-13-38-29(16-21)31(43)36-2/h4-7,10,13-19,37H,3,8-9,11-12H2,1-2H3,(H,36,43)(H,39,40,41)
• InChIKey: OIEZGTJNZFYPSK-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 113.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.11
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[8-ethyl-2-(3-fluoro-4-piperidin-4-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-N-methylpyridine-2-carboxamide?

The IUPAC name of 4-[3-chloro-4-[8-ethyl-2-(3-fluoro-4-piperidin-4-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-N-methylpyridine-2-carboxamide (CID 89474010) is 4-[3-chloro-4-[8-ethyl-2-(3-fluoro-4-piperidin-4-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 4-[3-chloro-4-[8-ethyl-2-(3-fluoro-4-piperidin-4-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 4-[3-chloro-4-[8-ethyl-2-(3-fluoro-4-piperidin-4-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-N-methylpyridine-2-carboxamide is CCn1c(=O)c(-c2ccc(-c3ccnc(C(=O)NC)c3)cc2Cl)cc2cnc(Nc3ccc(C4CCNCC4)c(F)c3)nc21.

What is the InChIKey of 4-[3-chloro-4-[8-ethyl-2-(3-fluoro-4-piperidin-4-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-N-methylpyridine-2-carboxamide?

The InChIKey is OIEZGTJNZFYPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClFN7O2/c1-3-42-30-22(18-39-33(41-30)40-23-5-7-24(28(35)17-23)19-8-11-37-12-9-19)14-26(32(42)44)25-6-4-20(15-27(25)34)21-10-13-38-29(16-21)31(43)36-2/h4-7,10,13-19,37H,3,8-9,11-12H2,1-2H3,(H,36,43)(H,39,40,41).

What are the key properties of 4-[3-chloro-4-[8-ethyl-2-(3-fluoro-4-piperidin-4-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-N-methylpyridine-2-carboxamide?

4-[3-chloro-4-[8-ethyl-2-(3-fluoro-4-piperidin-4-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-N-methylpyridine-2-carboxamide has a molecular weight of 612.11 g/mol, XLogP of 5.90, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-[8-ethyl-2-(3-fluoro-4-piperidin-4-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 89474010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 89474010 — identifiers, structure, computed properties (public domain)

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