7-(3,4-dichlorobenzoyl)-6-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C30H27Cl2FN4O4S — CID 167416396

About 7-(3,4-dichlorobenzoyl)-6-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

7-(3,4-dichlorobenzoyl)-6-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 167416396) has the molecular formula C30H27Cl2FN4O4S and a molecular weight of 629.54 g/mol. Its IUPAC name is 7-(3,4-dichlorobenzoyl)-6-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-(3,4-dichlorobenzoyl)-6-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 167416396
• Molecular Formula: C30H27Cl2FN4O4S
• Molecular Weight: 629.54 g/mol
• Exact Mass: 628.11
• IUPAC Name: 7-(3,4-dichlorobenzoyl)-6-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• SMILES: CC(C)Nc1nc2c(c(=O)n1-c1ccc(S(C)(=O)=O)cc1)CC(c1ccc(F)cc1)N(C(=O)c1ccc(Cl)c(Cl)c1)C2
• InChI: InChI=1S/C30H27Cl2FN4O4S/c1-17(2)34-30-35-26-16-36(28(38)19-6-13-24(31)25(32)14-19)27(18-4-7-20(33)8-5-18)15-23(26)29(39)37(30)21-9-11-22(12-10-21)42(3,40)41/h4-14,17,27H,15-16H2,1-3H3,(H,34,35)
• InChIKey: XHCGAFVQSINFAI-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 101.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.54
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dichlorobenzoyl)-6-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 7-(3,4-dichlorobenzoyl)-6-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 167416396) is 7-(3,4-dichlorobenzoyl)-6-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 7-(3,4-dichlorobenzoyl)-6-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 7-(3,4-dichlorobenzoyl)-6-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is CC(C)Nc1nc2c(c(=O)n1-c1ccc(S(C)(=O)=O)cc1)CC(c1ccc(F)cc1)N(C(=O)c1ccc(Cl)c(Cl)c1)C2.

What is the InChIKey of 7-(3,4-dichlorobenzoyl)-6-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The InChIKey is XHCGAFVQSINFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2FN4O4S/c1-17(2)34-30-35-26-16-36(28(38)19-6-13-24(31)25(32)14-19)27(18-4-7-20(33)8-5-18)15-23(26)29(39)37(30)21-9-11-22(12-10-21)42(3,40)41/h4-14,17,27H,15-16H2,1-3H3,(H,34,35).

What are the key properties of 7-(3,4-dichlorobenzoyl)-6-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

7-(3,4-dichlorobenzoyl)-6-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 629.54 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,4-dichlorobenzoyl)-6-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 167416396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).