3-[6-[4-(5-amino-2-pyridinyl)phenyl]-5-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide

C28H20ClN7O3S — CID 24781187

IUPAC3-[6-[4-(5-amino-2-pyridinyl)phenyl]-5-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
SMILESNc1ccc(-c2ccc(-c3nc4c(cnn4-c4cccc(S(N)(=O)=O)c4)c(=O)n3-c3ccc(Cl)cc3)cc2)nc1
InChIInChI=1S/C28H20ClN7O3S/c29-19-8-11-21(12-9-19)35-26(18-6-4-17(5-7-18)25-13-10-20(30)15-32-25)34-27-24(28(35)37)16-33-36(27)22-2-1-3-23(14-22)40(31,38)39/h1-16H,30H2,(H2,31,38,39)
InChIKeyUYAUULJIUKNYNH-UHFFFAOYSA-N
MW570.03 g/mol
LogP4.18
Rot. Bonds5

About 3-[6-[4-(5-amino-2-pyridinyl)phenyl]-5-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide

3-[6-[4-(5-amino-2-pyridinyl)phenyl]-5-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide (PubChem CID 24781187) has the molecular formula C28H20ClN7O3S and a molecular weight of 570.03 g/mol. Its IUPAC name is 3-[6-[4-(5-amino-2-pyridinyl)phenyl]-5-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[6-[4-(5-amino-2-pyridinyl)phenyl]-5-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
PubChem CID24781187
Molecular FormulaC28H20ClN7O3S
Molecular Weight570.03 g/mol
Exact Mass569.10
IUPAC Name3-[6-[4-(5-amino-2-pyridinyl)phenyl]-5-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
SMILESNc1ccc(-c2ccc(-c3nc4c(cnn4-c4cccc(S(N)(=O)=O)c4)c(=O)n3-c3ccc(Cl)cc3)cc2)nc1
InChIInChI=1S/C28H20ClN7O3S/c29-19-8-11-21(12-9-19)35-26(18-6-4-17(5-7-18)25-13-10-20(30)15-32-25)34-27-24(28(35)37)16-33-36(27)22-2-1-3-23(14-22)40(31,38)39/h1-16H,30H2,(H2,31,38,39)
InChIKeyUYAUULJIUKNYNH-UHFFFAOYSA-N
XLogP4.18
TPSA151.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.03
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(5-amino-2-pyridinyl)phenyl]-5-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?
The IUPAC name of 3-[6-[4-(5-amino-2-pyridinyl)phenyl]-5-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide (CID 24781187) is 3-[6-[4-(5-amino-2-pyridinyl)phenyl]-5-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 3-[6-[4-(5-amino-2-pyridinyl)phenyl]-5-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?
The canonical SMILES for 3-[6-[4-(5-amino-2-pyridinyl)phenyl]-5-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide is Nc1ccc(-c2ccc(-c3nc4c(cnn4-c4cccc(S(N)(=O)=O)c4)c(=O)n3-c3ccc(Cl)cc3)cc2)nc1.
What is the InChIKey of 3-[6-[4-(5-amino-2-pyridinyl)phenyl]-5-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?
The InChIKey is UYAUULJIUKNYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN7O3S/c29-19-8-11-21(12-9-19)35-26(18-6-4-17(5-7-18)25-13-10-20(30)15-32-25)34-27-24(28(35)37)16-33-36(27)22-2-1-3-23(14-22)40(31,38)39/h1-16H,30H2,(H2,31,38,39).
What are the key properties of 3-[6-[4-(5-amino-2-pyridinyl)phenyl]-5-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?
3-[6-[4-(5-amino-2-pyridinyl)phenyl]-5-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide has a molecular weight of 570.03 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(5-amino-2-pyridinyl)phenyl]-5-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 24781187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).