4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide

C36H31ClFN7O3 — CID 58835253

About 4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide

4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide (PubChem CID 58835253) has the molecular formula C36H31ClFN7O3 and a molecular weight of 664.14 g/mol. Its IUPAC name is 4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide
• PubChem CID: 58835253
• Molecular Formula: C36H31ClFN7O3
• Molecular Weight: 664.14 g/mol
• Exact Mass: 663.22
• IUPAC Name: 4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide
• SMILES: CNC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2nc(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)ccc12
• InChI: InChI=1S/C36H31ClFN7O3/c1-39-36(46)29-19-40-17-16-31(29)41-33-27-13-15-32(42-34(27)44-35(43-33)28-18-24(37)8-14-30(28)38)45(20-22-4-9-25(47-2)10-5-22)21-23-6-11-26(48-3)12-7-23/h4-19H,20-21H2,1-3H3,(H,39,46)(H,40,41,42,43,44)
• InChIKey: VGPKDDOIRDQGHK-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 114.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.14
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide?

The IUPAC name of 4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide (CID 58835253) is 4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide.

What is the SMILES notation for 4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide?

The canonical SMILES for 4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide is CNC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2nc(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)ccc12.

What is the InChIKey of 4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide?

The InChIKey is VGPKDDOIRDQGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31ClFN7O3/c1-39-36(46)29-19-40-17-16-31(29)41-33-27-13-15-32(42-34(27)44-35(43-33)28-18-24(37)8-14-30(28)38)45(20-22-4-9-25(47-2)10-5-22)21-23-6-11-26(48-3)12-7-23/h4-19H,20-21H2,1-3H3,(H,39,46)(H,40,41,42,43,44).

What are the key properties of 4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide?

4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide has a molecular weight of 664.14 g/mol, XLogP of 7.21, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 58835253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).