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

C35H33BClN5O5S — CID 68944169

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

5-(4-chlorophenyl)-1-[3-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 68944169) has the molecular formula C35H33BClN5O5S and a molecular weight of 682.01 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-[3-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-1-[3-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 68944169
• Molecular Formula: C35H33BClN5O5S
• Molecular Weight: 682.01 g/mol
• Exact Mass: 681.20
• IUPAC Name: 5-(4-chlorophenyl)-1-[3-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: Cc1ccc(C)n1S(=O)(=O)c1cccc(-n2ncc3c(=O)n(-c4ccc(Cl)cc4)c(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)nc32)c1
• InChI: InChI=1S/C35H33BClN5O5S/c1-22-10-11-23(2)42(22)48(44,45)29-9-7-8-28(20-29)41-32-30(21-38-41)33(43)40(27-18-16-26(37)17-19-27)31(39-32)24-12-14-25(15-13-24)36-46-34(3,4)35(5,6)47-36/h7-21H,1-6H3
• InChIKey: DPLMLMHDPOPUKI-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 110.24 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.01
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-(4-chlorophenyl)-1-[3-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 68944169) is 5-(4-chlorophenyl)-1-[3-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one.

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

The canonical SMILES for 5-(4-chlorophenyl)-1-[3-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one is Cc1ccc(C)n1S(=O)(=O)c1cccc(-n2ncc3c(=O)n(-c4ccc(Cl)cc4)c(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)nc32)c1.

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

The InChIKey is DPLMLMHDPOPUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33BClN5O5S/c1-22-10-11-23(2)42(22)48(44,45)29-9-7-8-28(20-29)41-32-30(21-38-41)33(43)40(27-18-16-26(37)17-19-27)31(39-32)24-12-14-25(15-13-24)36-46-34(3,4)35(5,6)47-36/h7-21H,1-6H3.

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

5-(4-chlorophenyl)-1-[3-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 682.01 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-1-[3-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 68944169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).