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

IUPAC4-[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
SMILESCCn1c(=O)c(-c2ccc(-c3ccnc(C(=O)NC)c3)cc2Cl)cc2cnc(Nc3ccc(C4CCNCC4)c(F)c3)nc21
InChIInChI=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)
InChIKeyOIEZGTJNZFYPSK-UHFFFAOYSA-N
MW612.11 g/mol
LogP5.90
Rot. Bonds7

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 Name4-[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 CID89474010
Molecular FormulaC33H31ClFN7O2
Molecular Weight612.11 g/mol
Exact Mass611.22
IUPAC Name4-[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
SMILESCCn1c(=O)c(-c2ccc(-c3ccnc(C(=O)NC)c3)cc2Cl)cc2cnc(Nc3ccc(C4CCNCC4)c(F)c3)nc21
InChIInChI=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)
InChIKeyOIEZGTJNZFYPSK-UHFFFAOYSA-N
XLogP5.90
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.11
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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).