4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoic acid

C26H22Cl2N6O4 — CID 172862418

About 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoic acid

4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoic acid (PubChem CID 172862418) has the molecular formula C26H22Cl2N6O4 and a molecular weight of 553.41 g/mol. Its IUPAC name is 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoic acid
• PubChem CID: 172862418
• Molecular Formula: C26H22Cl2N6O4
• Molecular Weight: 553.41 g/mol
• Exact Mass: 552.11
• IUPAC Name: 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoic acid
• SMILES: C[C@@H]1Cc2c(nc(Nc3ccnn3C)n(-c3ccc(C(=O)O)cc3)c2=O)CN1C(=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H22Cl2N6O4/c1-14-11-18-21(13-33(14)23(35)16-5-8-19(27)20(28)12-16)30-26(31-22-9-10-29-32(22)2)34(24(18)36)17-6-3-15(4-7-17)25(37)38/h3-10,12,14H,11,13H2,1-2H3,(H,30,31)(H,37,38)/t14-/m1/s1
• InChIKey: ZNNGMSGQQKQKCB-CQSZACIVSA-N
• XLogP: 4.30
• TPSA: 122.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.41
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoic acid?

The IUPAC name of 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoic acid (CID 172862418) is 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoic acid.

What is the SMILES notation for 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoic acid?

The canonical SMILES for 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoic acid is C[C@@H]1Cc2c(nc(Nc3ccnn3C)n(-c3ccc(C(=O)O)cc3)c2=O)CN1C(=O)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoic acid?

The InChIKey is ZNNGMSGQQKQKCB-CQSZACIVSA-N. The full InChI is InChI=1S/C26H22Cl2N6O4/c1-14-11-18-21(13-33(14)23(35)16-5-8-19(27)20(28)12-16)30-26(31-22-9-10-29-32(22)2)34(24(18)36)17-6-3-15(4-7-17)25(37)38/h3-10,12,14H,11,13H2,1-2H3,(H,30,31)(H,37,38)/t14-/m1/s1.

What are the key properties of 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoic acid?

4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoic acid has a molecular weight of 553.41 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoic acid is sourced from PubChem (CID 172862418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).