6-[4-(6-amino-3-pyridinyl)phenyl]-5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one

C29H21ClN6O3S — CID 24781033

IUPAC6-[4-(6-amino-3-pyridinyl)phenyl]-5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCS(=O)(=O)c1cccc(-n2ncc3c(=O)n(-c4ccc(Cl)cc4)c(-c4ccc(-c5ccc(N)nc5)cc4)nc32)c1
InChIInChI=1S/C29H21ClN6O3S/c1-40(38,39)24-4-2-3-23(15-24)36-28-25(17-33-36)29(37)35(22-12-10-21(30)11-13-22)27(34-28)19-7-5-18(6-8-19)20-9-14-26(31)32-16-20/h2-17H,1H3,(H2,31,32)
InChIKeyOLXQBPHBNSFNHT-UHFFFAOYSA-N
MW569.05 g/mol
LogP4.94
Rot. Bonds5

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

6-[4-(6-amino-3-pyridinyl)phenyl]-5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 24781033) has the molecular formula C29H21ClN6O3S and a molecular weight of 569.05 g/mol. Its IUPAC name is 6-[4-(6-amino-3-pyridinyl)phenyl]-5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[4-(6-amino-3-pyridinyl)phenyl]-5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID24781033
Molecular FormulaC29H21ClN6O3S
Molecular Weight569.05 g/mol
Exact Mass568.11
IUPAC Name6-[4-(6-amino-3-pyridinyl)phenyl]-5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCS(=O)(=O)c1cccc(-n2ncc3c(=O)n(-c4ccc(Cl)cc4)c(-c4ccc(-c5ccc(N)nc5)cc4)nc32)c1
InChIInChI=1S/C29H21ClN6O3S/c1-40(38,39)24-4-2-3-23(15-24)36-28-25(17-33-36)29(37)35(22-12-10-21(30)11-13-22)27(34-28)19-7-5-18(6-8-19)20-9-14-26(31)32-16-20/h2-17H,1H3,(H2,31,32)
InChIKeyOLXQBPHBNSFNHT-UHFFFAOYSA-N
XLogP4.94
TPSA125.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.05
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(6-amino-3-pyridinyl)phenyl]-5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[4-(6-amino-3-pyridinyl)phenyl]-5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 24781033) is 6-[4-(6-amino-3-pyridinyl)phenyl]-5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[4-(6-amino-3-pyridinyl)phenyl]-5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[4-(6-amino-3-pyridinyl)phenyl]-5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one is CS(=O)(=O)c1cccc(-n2ncc3c(=O)n(-c4ccc(Cl)cc4)c(-c4ccc(-c5ccc(N)nc5)cc4)nc32)c1.
What is the InChIKey of 6-[4-(6-amino-3-pyridinyl)phenyl]-5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is OLXQBPHBNSFNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClN6O3S/c1-40(38,39)24-4-2-3-23(15-24)36-28-25(17-33-36)29(37)35(22-12-10-21(30)11-13-22)27(34-28)19-7-5-18(6-8-19)20-9-14-26(31)32-16-20/h2-17H,1H3,(H2,31,32).
What are the key properties of 6-[4-(6-amino-3-pyridinyl)phenyl]-5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
6-[4-(6-amino-3-pyridinyl)phenyl]-5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 569.05 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(6-amino-3-pyridinyl)phenyl]-5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 24781033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).