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

C29H34N8O — CID 169232477

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

8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-phenylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 169232477) has the molecular formula C29H34N8O and a molecular weight of 510.65 g/mol. Its IUPAC name is 8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-phenylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-phenylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 169232477
• Molecular Formula: C29H34N8O
• Molecular Weight: 510.65 g/mol
• Exact Mass: 510.29
• IUPAC Name: 8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-phenylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: CN1CCN(c2ccc(Nc3ncc4cc(N5CCNCC5c5ccccc5)c(=O)n(C)c4n3)cc2)CC1
• InChI: InChI=1S/C29H34N8O/c1-34-14-16-36(17-15-34)24-10-8-23(9-11-24)32-29-31-19-22-18-25(28(38)35(2)27(22)33-29)37-13-12-30-20-26(37)21-6-4-3-5-7-21/h3-11,18-19,26,30H,12-17,20H2,1-2H3,(H,31,32,33)
• InChIKey: VBTQVGLEHZHYFZ-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 81.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.65
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-phenylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-phenylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-7-one (CID 169232477) is 8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-phenylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-7-one.

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

The canonical SMILES for 8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-phenylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-7-one is CN1CCN(c2ccc(Nc3ncc4cc(N5CCNCC5c5ccccc5)c(=O)n(C)c4n3)cc2)CC1.

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

The InChIKey is VBTQVGLEHZHYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O/c1-34-14-16-36(17-15-34)24-10-8-23(9-11-24)32-29-31-19-22-18-25(28(38)35(2)27(22)33-29)37-13-12-30-20-26(37)21-6-4-3-5-7-21/h3-11,18-19,26,30H,12-17,20H2,1-2H3,(H,31,32,33).

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

8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-phenylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 510.65 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-phenylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 169232477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).