3-[7-(4-bromo-3-methylbenzoyl)-2-[(2-ethynyl-6-fluorophenyl)methylamino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide

C31H29BrFN7O3 — CID 165069233

About 3-[7-(4-bromo-3-methylbenzoyl)-2-[(2-ethynyl-6-fluorophenyl)methylamino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide

3-[7-(4-bromo-3-methylbenzoyl)-2-[(2-ethynyl-6-fluorophenyl)methylamino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide (PubChem CID 165069233) has the molecular formula C31H29BrFN7O3 and a molecular weight of 646.52 g/mol. Its IUPAC name is 3-[7-(4-bromo-3-methylbenzoyl)-2-[(2-ethynyl-6-fluorophenyl)methylamino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[7-(4-bromo-3-methylbenzoyl)-2-[(2-ethynyl-6-fluorophenyl)methylamino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide
• PubChem CID: 165069233
• Molecular Formula: C31H29BrFN7O3
• Molecular Weight: 646.52 g/mol
• Exact Mass: 645.15
• IUPAC Name: 3-[7-(4-bromo-3-methylbenzoyl)-2-[(2-ethynyl-6-fluorophenyl)methylamino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide
• SMILES: C#Cc1cccc(F)c1CNc1nc2c(c(=O)n1-c1cc(C(=O)NC)n(C)n1)CC(C)N(C(=O)c1ccc(Br)c(C)c1)C2
• InChI: InChI=1S/C31H29BrFN7O3/c1-6-19-8-7-9-24(33)22(19)15-35-31-36-25-16-39(29(42)20-10-11-23(32)17(2)12-20)18(3)13-21(25)30(43)40(31)27-14-26(28(41)34-4)38(5)37-27/h1,7-12,14,18H,13,15-16H2,2-5H3,(H,34,41)(H,35,36)
• InChIKey: AMWPMDUBWKDSPE-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 114.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.52
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-(4-bromo-3-methylbenzoyl)-2-[(2-ethynyl-6-fluorophenyl)methylamino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide?

The IUPAC name of 3-[7-(4-bromo-3-methylbenzoyl)-2-[(2-ethynyl-6-fluorophenyl)methylamino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide (CID 165069233) is 3-[7-(4-bromo-3-methylbenzoyl)-2-[(2-ethynyl-6-fluorophenyl)methylamino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide.

What is the SMILES notation for 3-[7-(4-bromo-3-methylbenzoyl)-2-[(2-ethynyl-6-fluorophenyl)methylamino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide?

The canonical SMILES for 3-[7-(4-bromo-3-methylbenzoyl)-2-[(2-ethynyl-6-fluorophenyl)methylamino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide is C#Cc1cccc(F)c1CNc1nc2c(c(=O)n1-c1cc(C(=O)NC)n(C)n1)CC(C)N(C(=O)c1ccc(Br)c(C)c1)C2.

What is the InChIKey of 3-[7-(4-bromo-3-methylbenzoyl)-2-[(2-ethynyl-6-fluorophenyl)methylamino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide?

The InChIKey is AMWPMDUBWKDSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BrFN7O3/c1-6-19-8-7-9-24(33)22(19)15-35-31-36-25-16-39(29(42)20-10-11-23(32)17(2)12-20)18(3)13-21(25)30(43)40(31)27-14-26(28(41)34-4)38(5)37-27/h1,7-12,14,18H,13,15-16H2,2-5H3,(H,34,41)(H,35,36).

What are the key properties of 3-[7-(4-bromo-3-methylbenzoyl)-2-[(2-ethynyl-6-fluorophenyl)methylamino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide?

3-[7-(4-bromo-3-methylbenzoyl)-2-[(2-ethynyl-6-fluorophenyl)methylamino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide has a molecular weight of 646.52 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(4-bromo-3-methylbenzoyl)-2-[(2-ethynyl-6-fluorophenyl)methylamino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 165069233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).