8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(2-methoxy-4-morpholin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one

C34H36ClN7O3 — CID 177381199

About 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(2-methoxy-4-morpholin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one

8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(2-methoxy-4-morpholin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 177381199) has the molecular formula C34H36ClN7O3 and a molecular weight of 626.16 g/mol. Its IUPAC name is 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(2-methoxy-4-morpholin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(2-methoxy-4-morpholin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 177381199
• Molecular Formula: C34H36ClN7O3
• Molecular Weight: 626.16 g/mol
• Exact Mass: 625.26
• IUPAC Name: 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(2-methoxy-4-morpholin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
• SMILES: COc1cc(N2CCOCC2)ccc1Nc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCCN)c2n1
• InChI: InChI=1S/C34H36ClN7O3/c1-22-6-5-7-29(38-22)23-8-10-26(28(35)19-23)27-18-24-21-37-34(40-32(24)42(33(27)43)13-4-3-12-36)39-30-11-9-25(20-31(30)44-2)41-14-16-45-17-15-41/h5-11,18-21H,3-4,12-17,36H2,1-2H3,(H,37,39,40)
• InChIKey: ZXXFGNYOXQAAKX-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 120.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.16
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
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 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(2-methoxy-4-morpholin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(2-methoxy-4-morpholin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 177381199) is 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(2-methoxy-4-morpholin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(2-methoxy-4-morpholin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(2-methoxy-4-morpholin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one is COc1cc(N2CCOCC2)ccc1Nc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCCN)c2n1.

What is the InChIKey of 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(2-methoxy-4-morpholin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is ZXXFGNYOXQAAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClN7O3/c1-22-6-5-7-29(38-22)23-8-10-26(28(35)19-23)27-18-24-21-37-34(40-32(24)42(33(27)43)13-4-3-12-36)39-30-11-9-25(20-31(30)44-2)41-14-16-45-17-15-41/h5-11,18-21H,3-4,12-17,36H2,1-2H3,(H,37,39,40).

What are the key properties of 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(2-methoxy-4-morpholin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(2-methoxy-4-morpholin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 626.16 g/mol, XLogP of 5.81, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(2-methoxy-4-morpholin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 177381199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).