6-[4-(2-aminopyrimidin-5-yl)phenyl]-5-(4-methylphenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one

C29H23N7O3S — CID 143562305

IUPAC6-[4-(2-aminopyrimidin-5-yl)phenyl]-5-(4-methylphenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc(-n2c(-c3ccc(-c4cnc(N)nc4)cc3)nc3c(cnn3-c3cccc(S(C)(=O)=O)c3)c2=O)cc1
InChIInChI=1S/C29H23N7O3S/c1-18-6-12-22(13-7-18)35-26(20-10-8-19(9-11-20)21-15-31-29(30)32-16-21)34-27-25(28(35)37)17-33-36(27)23-4-3-5-24(14-23)40(2,38)39/h3-17H,1-2H3,(H2,30,31,32)
InChIKeyIXBQYBMDYSODIF-UHFFFAOYSA-N
MW549.62 g/mol
LogP3.99
Rot. Bonds5

About 6-[4-(2-aminopyrimidin-5-yl)phenyl]-5-(4-methylphenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one

6-[4-(2-aminopyrimidin-5-yl)phenyl]-5-(4-methylphenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 143562305) has the molecular formula C29H23N7O3S and a molecular weight of 549.62 g/mol. Its IUPAC name is 6-[4-(2-aminopyrimidin-5-yl)phenyl]-5-(4-methylphenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[4-(2-aminopyrimidin-5-yl)phenyl]-5-(4-methylphenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID143562305
Molecular FormulaC29H23N7O3S
Molecular Weight549.62 g/mol
Exact Mass549.16
IUPAC Name6-[4-(2-aminopyrimidin-5-yl)phenyl]-5-(4-methylphenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc(-n2c(-c3ccc(-c4cnc(N)nc4)cc3)nc3c(cnn3-c3cccc(S(C)(=O)=O)c3)c2=O)cc1
InChIInChI=1S/C29H23N7O3S/c1-18-6-12-22(13-7-18)35-26(20-10-8-19(9-11-20)21-15-31-29(30)32-16-21)34-27-25(28(35)37)17-33-36(27)23-4-3-5-24(14-23)40(2,38)39/h3-17H,1-2H3,(H2,30,31,32)
InChIKeyIXBQYBMDYSODIF-UHFFFAOYSA-N
XLogP3.99
TPSA138.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.62
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

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CID 59612376
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N-[3-(4-cyclopropylsulfonylphenyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
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N-[3-(4-ethylsulfonylphenyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90271930
N-[1-(4-methylphenyl)-3-(4-propan-2-ylsulfonylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90272325
N-[2-(4-fluorophenyl)sulfonylethyl]-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 46974590
7-Difluoromethyl-5-(4-trifluoromethyl-phenyl)-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid(3-dimethylsulfamoyl-phenyl)-amide
CID 11504811
7-Trifluoromethyl-5-(4-trifluoromethyl-phenyl)-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid(3-benzylsulfamoyl-phenyl)-amide
CID 11512848
7-Trifluoromethyl-5-(4-trifluoromethyl-phenyl)-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid[3-(2-hydroxy-ethanesulfonyl)-phenyl]-amide
CID 11526919
7-Trifluoromethyl-5-(4-trifluoromethyl-phenyl)-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid(3-methanesulfonyl-phenyl)-amide
CID 11533818
7-Cyclopropyl-5-(4-trifluoromethyl-phenyl)-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid(3-methanesulfonyl-phenyl)-amide
CID 11540592
7-Difluoromethyl-5-(3-fluoro-4-trifluoromethyl-phenyl)-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid(3-methanesulfonyl-phenyl)-amide
CID 11562763

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-aminopyrimidin-5-yl)phenyl]-5-(4-methylphenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[4-(2-aminopyrimidin-5-yl)phenyl]-5-(4-methylphenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 143562305) is 6-[4-(2-aminopyrimidin-5-yl)phenyl]-5-(4-methylphenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[4-(2-aminopyrimidin-5-yl)phenyl]-5-(4-methylphenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[4-(2-aminopyrimidin-5-yl)phenyl]-5-(4-methylphenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one is Cc1ccc(-n2c(-c3ccc(-c4cnc(N)nc4)cc3)nc3c(cnn3-c3cccc(S(C)(=O)=O)c3)c2=O)cc1.
What is the InChIKey of 6-[4-(2-aminopyrimidin-5-yl)phenyl]-5-(4-methylphenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is IXBQYBMDYSODIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N7O3S/c1-18-6-12-22(13-7-18)35-26(20-10-8-19(9-11-20)21-15-31-29(30)32-16-21)34-27-25(28(35)37)17-33-36(27)23-4-3-5-24(14-23)40(2,38)39/h3-17H,1-2H3,(H2,30,31,32).
What are the key properties of 6-[4-(2-aminopyrimidin-5-yl)phenyl]-5-(4-methylphenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
6-[4-(2-aminopyrimidin-5-yl)phenyl]-5-(4-methylphenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 549.62 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-aminopyrimidin-5-yl)phenyl]-5-(4-methylphenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 143562305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).