4-[[2-(5-chloro-2-fluorophenyl)-7-[(4-methoxyphenyl)methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]-N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide

C34H34ClFN8O3 — CID 11856494

About 4-[[2-(5-chloro-2-fluorophenyl)-7-[(4-methoxyphenyl)methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]-N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide

4-[[2-(5-chloro-2-fluorophenyl)-7-[(4-methoxyphenyl)methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]-N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide (PubChem CID 11856494) has the molecular formula C34H34ClFN8O3 and a molecular weight of 657.15 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-7-[(4-methoxyphenyl)methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]-N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-(5-chloro-2-fluorophenyl)-7-[(4-methoxyphenyl)methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]-N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide
• PubChem CID: 11856494
• Molecular Formula: C34H34ClFN8O3
• Molecular Weight: 657.15 g/mol
• Exact Mass: 656.24
• IUPAC Name: 4-[[2-(5-chloro-2-fluorophenyl)-7-[(4-methoxyphenyl)methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]-N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide
• SMILES: COc1ccc(CNc2ccc3c(Nc4ccncc4C(=O)NCCCN4CCOCC4)nc(-c4cc(Cl)ccc4F)nc3n2)cc1
• InChI: InChI=1S/C34H34ClFN8O3/c1-46-24-6-3-22(4-7-24)20-39-30-10-8-25-31(42-33(43-32(25)41-30)26-19-23(35)5-9-28(26)36)40-29-11-13-37-21-27(29)34(45)38-12-2-14-44-15-17-47-18-16-44/h3-11,13,19,21H,2,12,14-18,20H2,1H3,(H,38,45)(H2,37,39,40,41,42,43)
• InChIKey: PMFJZQBQEAYPMB-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 126.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.15
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-7-[(4-methoxyphenyl)methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]-N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide (CID 11856494) is 4-[[2-(5-chloro-2-fluorophenyl)-7-[(4-methoxyphenyl)methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]-N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide.

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

The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-7-[(4-methoxyphenyl)methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]-N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide is COc1ccc(CNc2ccc3c(Nc4ccncc4C(=O)NCCCN4CCOCC4)nc(-c4cc(Cl)ccc4F)nc3n2)cc1.

What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-7-[(4-methoxyphenyl)methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]-N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide?

The InChIKey is PMFJZQBQEAYPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClFN8O3/c1-46-24-6-3-22(4-7-24)20-39-30-10-8-25-31(42-33(43-32(25)41-30)26-19-23(35)5-9-28(26)36)40-29-11-13-37-21-27(29)34(45)38-12-2-14-44-15-17-47-18-16-44/h3-11,13,19,21H,2,12,14-18,20H2,1H3,(H,38,45)(H2,37,39,40,41,42,43).

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

4-[[2-(5-chloro-2-fluorophenyl)-7-[(4-methoxyphenyl)methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]-N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide has a molecular weight of 657.15 g/mol, XLogP of 5.70, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(5-chloro-2-fluorophenyl)-7-[(4-methoxyphenyl)methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]-N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide is sourced from PubChem (CID 11856494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).