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

C31H36N8O2 — CID 169232761

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

8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-4-propanoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 169232761) has the molecular formula C31H36N8O2 and a molecular weight of 552.68 g/mol. Its IUPAC name is 8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-4-propanoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-4-propanoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 169232761
• Molecular Formula: C31H36N8O2
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.30
• IUPAC Name: 8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-4-propanoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCC(=O)N1CCN(c2cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n(C)c2=O)c2cccc(C)c21
• InChI: InChI=1S/C31H36N8O2/c1-5-27(40)39-18-17-38(25-8-6-7-21(2)28(25)39)26-19-22-20-32-31(34-29(22)36(4)30(26)41)33-23-9-11-24(12-10-23)37-15-13-35(3)14-16-37/h6-12,19-20H,5,13-18H2,1-4H3,(H,32,33,34)
• InChIKey: KLFRYRBUIKQMOU-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 89.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
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-(5-methyl-4-propanoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-4-propanoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one (CID 169232761) is 8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-4-propanoyl-2,3-dihydroquinoxalin-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-(5-methyl-4-propanoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-4-propanoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one is CCC(=O)N1CCN(c2cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n(C)c2=O)c2cccc(C)c21.

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

The InChIKey is KLFRYRBUIKQMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O2/c1-5-27(40)39-18-17-38(25-8-6-7-21(2)28(25)39)26-19-22-20-32-31(34-29(22)36(4)30(26)41)33-23-9-11-24(12-10-23)37-15-13-35(3)14-16-37/h6-12,19-20H,5,13-18H2,1-4H3,(H,32,33,34).

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

8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-4-propanoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 552.68 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 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-(5-methyl-4-propanoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 169232761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).