8-(1-acetylpiperidin-3-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-phenylpyrido[2,3-d]pyrimidin-7-one

C33H39N7O2 — CID 175011900

About 8-(1-acetylpiperidin-3-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-phenylpyrido[2,3-d]pyrimidin-7-one

8-(1-acetylpiperidin-3-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-phenylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 175011900) has the molecular formula C33H39N7O2 and a molecular weight of 565.72 g/mol. Its IUPAC name is 8-(1-acetylpiperidin-3-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-phenylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-(1-acetylpiperidin-3-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-phenylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 175011900
• Molecular Formula: C33H39N7O2
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.32
• IUPAC Name: 8-(1-acetylpiperidin-3-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-phenylpyrido[2,3-d]pyrimidin-7-one
• SMILES: CC(=O)N1CCCC(n2c(=O)c(-c3ccccc3)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
• InChI: InChI=1S/C33H39N7O2/c1-22-19-26(12-13-29(22)38-17-15-37(4)16-18-38)35-33-34-20-28-23(2)30(25-9-6-5-7-10-25)32(42)40(31(28)36-33)27-11-8-14-39(21-27)24(3)41/h5-7,9-10,12-13,19-20,27H,8,11,14-18,21H2,1-4H3,(H,34,35,36)
• InChIKey: UNIXXCQQDPWJJP-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 86.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	4.75
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-acetylpiperidin-3-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-phenylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-(1-acetylpiperidin-3-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-phenylpyrido[2,3-d]pyrimidin-7-one (CID 175011900) is 8-(1-acetylpiperidin-3-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-phenylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-(1-acetylpiperidin-3-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-phenylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-(1-acetylpiperidin-3-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-phenylpyrido[2,3-d]pyrimidin-7-one is CC(=O)N1CCCC(n2c(=O)c(-c3ccccc3)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1.

What is the InChIKey of 8-(1-acetylpiperidin-3-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-phenylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is UNIXXCQQDPWJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O2/c1-22-19-26(12-13-29(22)38-17-15-37(4)16-18-38)35-33-34-20-28-23(2)30(25-9-6-5-7-10-25)32(42)40(31(28)36-33)27-11-8-14-39(21-27)24(3)41/h5-7,9-10,12-13,19-20,27H,8,11,14-18,21H2,1-4H3,(H,34,35,36).

What are the key properties of 8-(1-acetylpiperidin-3-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-phenylpyrido[2,3-d]pyrimidin-7-one?

8-(1-acetylpiperidin-3-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-phenylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 565.72 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1-acetylpiperidin-3-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-phenylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 175011900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).