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

C31H34N8O3 — CID 169232733

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

6-(5-methoxy-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 169232733) has the molecular formula C31H34N8O3 and a molecular weight of 566.67 g/mol. Its IUPAC name is 6-(5-methoxy-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(5-methoxy-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 169232733
• Molecular Formula: C31H34N8O3
• Molecular Weight: 566.67 g/mol
• Exact Mass: 566.28
• IUPAC Name: 6-(5-methoxy-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=CC(=O)N1CCN(c2cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n(C)c2=O)c2cccc(OC)c21
• InChI: InChI=1S/C31H34N8O3/c1-5-27(40)39-18-17-38(24-7-6-8-26(42-4)28(24)39)25-19-21-20-32-31(34-29(21)36(3)30(25)41)33-22-9-11-23(12-10-22)37-15-13-35(2)14-16-37/h5-12,19-20H,1,13-18H2,2-4H3,(H,32,33,34)
• InChIKey: FIPNKKQBHUOBSH-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 99.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.67
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-(5-methoxy-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 169232733) is 6-(5-methoxy-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

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

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

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

The InChIKey is FIPNKKQBHUOBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O3/c1-5-27(40)39-18-17-38(24-7-6-8-26(42-4)28(24)39)25-19-21-20-32-31(34-29(21)36(3)30(25)41)33-22-9-11-23(12-10-22)37-15-13-35(2)14-16-37/h5-12,19-20H,1,13-18H2,2-4H3,(H,32,33,34).

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

6-(5-methoxy-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 566.67 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-methoxy-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 169232733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).