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

C34H41N7O2 — CID 155528259

About 5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-phenyl-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one

5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-phenyl-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 155528259) has the molecular formula C34H41N7O2 and a molecular weight of 579.75 g/mol. Its IUPAC name is 5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-phenyl-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-phenyl-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 155528259
• Molecular Formula: C34H41N7O2
• Molecular Weight: 579.75 g/mol
• Exact Mass: 579.33
• IUPAC Name: 5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-phenyl-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCC(=O)N1CCC[C@@H](n2c(=O)c(-c3ccccc3)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
• InChI: InChI=1S/C34H41N7O2/c1-5-30(42)40-15-9-12-27(22-40)41-32-28(24(3)31(33(41)43)25-10-7-6-8-11-25)21-35-34(37-32)36-26-13-14-29(23(2)20-26)39-18-16-38(4)17-19-39/h6-8,10-11,13-14,20-21,27H,5,9,12,15-19,22H2,1-4H3,(H,35,36,37)/t27-/m1/s1
• InChIKey: FZFBDQZLVGZMJL-HHHXNRCGSA-N
• XLogP: 5.14
• TPSA: 86.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.75
LogP ≤ 5	5.14
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 5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-phenyl-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-phenyl-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one (CID 155528259) is 5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-phenyl-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one.

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

The canonical SMILES for 5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-phenyl-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one is CCC(=O)N1CCC[C@@H](n2c(=O)c(-c3ccccc3)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1.

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

The InChIKey is FZFBDQZLVGZMJL-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H41N7O2/c1-5-30(42)40-15-9-12-27(22-40)41-32-28(24(3)31(33(41)43)25-10-7-6-8-11-25)21-35-34(37-32)36-26-13-14-29(23(2)20-26)39-18-16-38(4)17-19-39/h6-8,10-11,13-14,20-21,27H,5,9,12,15-19,22H2,1-4H3,(H,35,36,37)/t27-/m1/s1.

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

5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-phenyl-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 579.75 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-phenyl-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 155528259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).