3-(4-acetyl-2-chlorophenyl)-7-(4-bromo-3-ethynylbenzoyl)-6-methyl-2-(2-methylpyrrolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C30H28BrClN4O3 — CID 165015269

About 3-(4-acetyl-2-chlorophenyl)-7-(4-bromo-3-ethynylbenzoyl)-6-methyl-2-(2-methylpyrrolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

3-(4-acetyl-2-chlorophenyl)-7-(4-bromo-3-ethynylbenzoyl)-6-methyl-2-(2-methylpyrrolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 165015269) has the molecular formula C30H28BrClN4O3 and a molecular weight of 607.94 g/mol. Its IUPAC name is 3-(4-acetyl-2-chlorophenyl)-7-(4-bromo-3-ethynylbenzoyl)-6-methyl-2-(2-methylpyrrolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-(4-acetyl-2-chlorophenyl)-7-(4-bromo-3-ethynylbenzoyl)-6-methyl-2-(2-methylpyrrolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 165015269
• Molecular Formula: C30H28BrClN4O3
• Molecular Weight: 607.94 g/mol
• Exact Mass: 606.10
• IUPAC Name: 3-(4-acetyl-2-chlorophenyl)-7-(4-bromo-3-ethynylbenzoyl)-6-methyl-2-(2-methylpyrrolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• SMILES: C#Cc1cc(C(=O)N2Cc3nc(N4CCCC4C)n(-c4ccc(C(C)=O)cc4Cl)c(=O)c3CC2C)ccc1Br
• InChI: InChI=1S/C30H28BrClN4O3/c1-5-20-14-22(8-10-24(20)31)28(38)35-16-26-23(13-18(35)3)29(39)36(30(33-26)34-12-6-7-17(34)2)27-11-9-21(19(4)37)15-25(27)32/h1,8-11,14-15,17-18H,6-7,12-13,16H2,2-4H3
• InChIKey: QEANPAAOLHOSSZ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 75.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.94
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-2-chlorophenyl)-7-(4-bromo-3-ethynylbenzoyl)-6-methyl-2-(2-methylpyrrolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 3-(4-acetyl-2-chlorophenyl)-7-(4-bromo-3-ethynylbenzoyl)-6-methyl-2-(2-methylpyrrolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 165015269) is 3-(4-acetyl-2-chlorophenyl)-7-(4-bromo-3-ethynylbenzoyl)-6-methyl-2-(2-methylpyrrolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 3-(4-acetyl-2-chlorophenyl)-7-(4-bromo-3-ethynylbenzoyl)-6-methyl-2-(2-methylpyrrolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 3-(4-acetyl-2-chlorophenyl)-7-(4-bromo-3-ethynylbenzoyl)-6-methyl-2-(2-methylpyrrolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is C#Cc1cc(C(=O)N2Cc3nc(N4CCCC4C)n(-c4ccc(C(C)=O)cc4Cl)c(=O)c3CC2C)ccc1Br.

What is the InChIKey of 3-(4-acetyl-2-chlorophenyl)-7-(4-bromo-3-ethynylbenzoyl)-6-methyl-2-(2-methylpyrrolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The InChIKey is QEANPAAOLHOSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BrClN4O3/c1-5-20-14-22(8-10-24(20)31)28(38)35-16-26-23(13-18(35)3)29(39)36(30(33-26)34-12-6-7-17(34)2)27-11-9-21(19(4)37)15-25(27)32/h1,8-11,14-15,17-18H,6-7,12-13,16H2,2-4H3.

What are the key properties of 3-(4-acetyl-2-chlorophenyl)-7-(4-bromo-3-ethynylbenzoyl)-6-methyl-2-(2-methylpyrrolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

3-(4-acetyl-2-chlorophenyl)-7-(4-bromo-3-ethynylbenzoyl)-6-methyl-2-(2-methylpyrrolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 607.94 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-acetyl-2-chlorophenyl)-7-(4-bromo-3-ethynylbenzoyl)-6-methyl-2-(2-methylpyrrolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 165015269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).