4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid

C35H28ClFN6O4 — CID 11856492

About 4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid

4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid (PubChem CID 11856492) has the molecular formula C35H28ClFN6O4 and a molecular weight of 651.10 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]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid
• PubChem CID: 11856492
• Molecular Formula: C35H28ClFN6O4
• Molecular Weight: 651.10 g/mol
• Exact Mass: 650.18
• IUPAC Name: 4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2ccc3c(Nc4ccncc4C(=O)O)nc(-c4cc(Cl)ccc4F)nc3n2)cc1
• InChI: InChI=1S/C35H28ClFN6O4/c1-46-24-8-3-21(4-9-24)19-43(20-22-5-10-25(47-2)11-6-22)31-14-12-26-32(39-30-15-16-38-18-28(30)35(44)45)41-34(42-33(26)40-31)27-17-23(36)7-13-29(27)37/h3-18H,19-20H2,1-2H3,(H,44,45)(H,38,39,40,41,42)
• InChIKey: IOQIAPYLPCQHFU-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 122.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.10
LogP ≤ 5	7.55
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]pyridine-3-carboxylic acid?

The IUPAC name of 4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid (CID 11856492) is 4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid.

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]pyridine-3-carboxylic acid?

The canonical SMILES for 4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid is COc1ccc(CN(Cc2ccc(OC)cc2)c2ccc3c(Nc4ccncc4C(=O)O)nc(-c4cc(Cl)ccc4F)nc3n2)cc1.

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]pyridine-3-carboxylic acid?

The InChIKey is IOQIAPYLPCQHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28ClFN6O4/c1-46-24-8-3-21(4-9-24)19-43(20-22-5-10-25(47-2)11-6-22)31-14-12-26-32(39-30-15-16-38-18-28(30)35(44)45)41-34(42-33(26)40-31)27-17-23(36)7-13-29(27)37/h3-18H,19-20H2,1-2H3,(H,44,45)(H,38,39,40,41,42).

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]pyridine-3-carboxylic acid?

4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid has a molecular weight of 651.10 g/mol, XLogP of 7.55, 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]pyridine-3-carboxylic acid is sourced from PubChem (CID 11856492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).