8-(1-adamantyl)-6-(2-chlorophenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one

C36H41ClN6O2 — CID 166628959

About 8-(1-adamantyl)-6-(2-chlorophenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one

8-(1-adamantyl)-6-(2-chlorophenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 166628959) has the molecular formula C36H41ClN6O2 and a molecular weight of 625.22 g/mol. Its IUPAC name is 8-(1-adamantyl)-6-(2-chlorophenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-(1-adamantyl)-6-(2-chlorophenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 166628959
• Molecular Formula: C36H41ClN6O2
• Molecular Weight: 625.22 g/mol
• Exact Mass: 624.30
• IUPAC Name: 8-(1-adamantyl)-6-(2-chlorophenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
• SMILES: COc1cc(Nc2ncc3c(C)c(-c4ccccc4Cl)c(=O)n(C45CC6CC(CC(C6)C4)C5)c3n2)ccc1N1CCN(C)CC1
• InChI: InChI=1S/C36H41ClN6O2/c1-22-28-21-38-35(39-26-8-9-30(31(17-26)45-3)42-12-10-41(2)11-13-42)40-33(28)43(34(44)32(22)27-6-4-5-7-29(27)37)36-18-23-14-24(19-36)16-25(15-23)20-36/h4-9,17,21,23-25H,10-16,18-20H2,1-3H3,(H,38,39,40)
• InChIKey: CSFQFUQLLZPPHS-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.22
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(1-adamantyl)-6-(2-chlorophenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-(1-adamantyl)-6-(2-chlorophenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one (CID 166628959) is 8-(1-adamantyl)-6-(2-chlorophenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-(1-adamantyl)-6-(2-chlorophenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-(1-adamantyl)-6-(2-chlorophenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one is COc1cc(Nc2ncc3c(C)c(-c4ccccc4Cl)c(=O)n(C45CC6CC(CC(C6)C4)C5)c3n2)ccc1N1CCN(C)CC1.

What is the InChIKey of 8-(1-adamantyl)-6-(2-chlorophenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is CSFQFUQLLZPPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41ClN6O2/c1-22-28-21-38-35(39-26-8-9-30(31(17-26)45-3)42-12-10-41(2)11-13-42)40-33(28)43(34(44)32(22)27-6-4-5-7-29(27)37)36-18-23-14-24(19-36)16-25(15-23)20-36/h4-9,17,21,23-25H,10-16,18-20H2,1-3H3,(H,38,39,40).

What are the key properties of 8-(1-adamantyl)-6-(2-chlorophenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one?

8-(1-adamantyl)-6-(2-chlorophenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 625.22 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1-adamantyl)-6-(2-chlorophenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 166628959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).