6-[4-(5-amino-2-pyridinyl)phenyl]-5-(4-chlorophenyl)-1-[3-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-one

C34H26ClN7O3S — CID 68945358

About 6-[4-(5-amino-2-pyridinyl)phenyl]-5-(4-chlorophenyl)-1-[3-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-one

6-[4-(5-amino-2-pyridinyl)phenyl]-5-(4-chlorophenyl)-1-[3-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 68945358) has the molecular formula C34H26ClN7O3S and a molecular weight of 648.15 g/mol. Its IUPAC name is 6-[4-(5-amino-2-pyridinyl)phenyl]-5-(4-chlorophenyl)-1-[3-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[4-(5-amino-2-pyridinyl)phenyl]-5-(4-chlorophenyl)-1-[3-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 68945358
• Molecular Formula: C34H26ClN7O3S
• Molecular Weight: 648.15 g/mol
• Exact Mass: 647.15
• IUPAC Name: 6-[4-(5-amino-2-pyridinyl)phenyl]-5-(4-chlorophenyl)-1-[3-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: Cc1ccc(C)n1S(=O)(=O)c1cccc(-n2ncc3c(=O)n(-c4ccc(Cl)cc4)c(-c4ccc(-c5ccc(N)cn5)cc4)nc32)c1
• InChI: InChI=1S/C34H26ClN7O3S/c1-21-6-7-22(2)42(21)46(44,45)29-5-3-4-28(18-29)41-33-30(20-38-41)34(43)40(27-15-12-25(35)13-16-27)32(39-33)24-10-8-23(9-11-24)31-17-14-26(36)19-37-31/h3-20H,36H2,1-2H3
• InChIKey: ABYNROHTLPSCSU-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 130.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.15
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[4-(5-amino-2-pyridinyl)phenyl]-5-(4-chlorophenyl)-1-[3-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 6-[4-(5-amino-2-pyridinyl)phenyl]-5-(4-chlorophenyl)-1-[3-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 68945358) is 6-[4-(5-amino-2-pyridinyl)phenyl]-5-(4-chlorophenyl)-1-[3-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 6-[4-(5-amino-2-pyridinyl)phenyl]-5-(4-chlorophenyl)-1-[3-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 6-[4-(5-amino-2-pyridinyl)phenyl]-5-(4-chlorophenyl)-1-[3-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-one is Cc1ccc(C)n1S(=O)(=O)c1cccc(-n2ncc3c(=O)n(-c4ccc(Cl)cc4)c(-c4ccc(-c5ccc(N)cn5)cc4)nc32)c1.

What is the InChIKey of 6-[4-(5-amino-2-pyridinyl)phenyl]-5-(4-chlorophenyl)-1-[3-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is ABYNROHTLPSCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26ClN7O3S/c1-21-6-7-22(2)42(21)46(44,45)29-5-3-4-28(18-29)41-33-30(20-38-41)34(43)40(27-15-12-25(35)13-16-27)32(39-33)24-10-8-23(9-11-24)31-17-14-26(36)19-37-31/h3-20H,36H2,1-2H3.

What are the key properties of 6-[4-(5-amino-2-pyridinyl)phenyl]-5-(4-chlorophenyl)-1-[3-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-one?

6-[4-(5-amino-2-pyridinyl)phenyl]-5-(4-chlorophenyl)-1-[3-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 648.15 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(5-amino-2-pyridinyl)phenyl]-5-(4-chlorophenyl)-1-[3-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 68945358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).