6-[4-(2-aminopyrimidin-4-yl)phenyl]-5-(4-chlorophenyl)-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidine-3-carboxylic acid

C28H18ClN7O3 — CID 142760871

IUPAC6-[4-(2-aminopyrimidin-4-yl)phenyl]-5-(4-chlorophenyl)-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidine-3-carboxylic acid
SMILESNc1nccc(-c2ccc(-c3nc4c(c(C(=O)O)nn4-c4ccccc4)c(=O)n3-c3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C28H18ClN7O3/c29-18-10-12-19(13-11-18)35-24(17-8-6-16(7-9-17)21-14-15-31-28(30)32-21)33-25-22(26(35)37)23(27(38)39)34-36(25)20-4-2-1-3-5-20/h1-15H,(H,38,39)(H2,30,31,32)
InChIKeyJAZQDLWVHNLEKE-UHFFFAOYSA-N
MW535.95 g/mol
LogP4.63
Rot. Bonds5

About 6-[4-(2-aminopyrimidin-4-yl)phenyl]-5-(4-chlorophenyl)-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidine-3-carboxylic acid

6-[4-(2-aminopyrimidin-4-yl)phenyl]-5-(4-chlorophenyl)-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidine-3-carboxylic acid (PubChem CID 142760871) has the molecular formula C28H18ClN7O3 and a molecular weight of 535.95 g/mol. Its IUPAC name is 6-[4-(2-aminopyrimidin-4-yl)phenyl]-5-(4-chlorophenyl)-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-(2-aminopyrimidin-4-yl)phenyl]-5-(4-chlorophenyl)-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidine-3-carboxylic acid
PubChem CID142760871
Molecular FormulaC28H18ClN7O3
Molecular Weight535.95 g/mol
Exact Mass535.12
IUPAC Name6-[4-(2-aminopyrimidin-4-yl)phenyl]-5-(4-chlorophenyl)-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidine-3-carboxylic acid
SMILESNc1nccc(-c2ccc(-c3nc4c(c(C(=O)O)nn4-c4ccccc4)c(=O)n3-c3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C28H18ClN7O3/c29-18-10-12-19(13-11-18)35-24(17-8-6-16(7-9-17)21-14-15-31-28(30)32-21)33-25-22(26(35)37)23(27(38)39)34-36(25)20-4-2-1-3-5-20/h1-15H,(H,38,39)(H2,30,31,32)
InChIKeyJAZQDLWVHNLEKE-UHFFFAOYSA-N
XLogP4.63
TPSA141.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.95
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxylic acid
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CID 10761239
3-(2-aminopyrimidin-4-yl)-1-(5-chloro-2-methylphenyl)pyrazole-5-carboxamide;3-(2-aminopyrimidin-4-yl)-1-(5-chloro-2-methylphenyl)pyrazole-5-carboxylic acid
CID 159391663

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-aminopyrimidin-4-yl)phenyl]-5-(4-chlorophenyl)-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidine-3-carboxylic acid?
The IUPAC name of 6-[4-(2-aminopyrimidin-4-yl)phenyl]-5-(4-chlorophenyl)-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidine-3-carboxylic acid (CID 142760871) is 6-[4-(2-aminopyrimidin-4-yl)phenyl]-5-(4-chlorophenyl)-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 6-[4-(2-aminopyrimidin-4-yl)phenyl]-5-(4-chlorophenyl)-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidine-3-carboxylic acid?
The canonical SMILES for 6-[4-(2-aminopyrimidin-4-yl)phenyl]-5-(4-chlorophenyl)-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidine-3-carboxylic acid is Nc1nccc(-c2ccc(-c3nc4c(c(C(=O)O)nn4-c4ccccc4)c(=O)n3-c3ccc(Cl)cc3)cc2)n1.
What is the InChIKey of 6-[4-(2-aminopyrimidin-4-yl)phenyl]-5-(4-chlorophenyl)-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidine-3-carboxylic acid?
The InChIKey is JAZQDLWVHNLEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClN7O3/c29-18-10-12-19(13-11-18)35-24(17-8-6-16(7-9-17)21-14-15-31-28(30)32-21)33-25-22(26(35)37)23(27(38)39)34-36(25)20-4-2-1-3-5-20/h1-15H,(H,38,39)(H2,30,31,32).
What are the key properties of 6-[4-(2-aminopyrimidin-4-yl)phenyl]-5-(4-chlorophenyl)-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidine-3-carboxylic acid?
6-[4-(2-aminopyrimidin-4-yl)phenyl]-5-(4-chlorophenyl)-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidine-3-carboxylic acid has a molecular weight of 535.95 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-aminopyrimidin-4-yl)phenyl]-5-(4-chlorophenyl)-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 142760871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).