5-(4-chlorophenyl)-6-[4-(2-methylpyrimidin-4-yl)phenyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one

C28H19ClN6O — CID 11518812

IUPAC5-(4-chlorophenyl)-6-[4-(2-methylpyrimidin-4-yl)phenyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nccc(-c2ccc(-c3nc4c(cnn4-c4ccccc4)c(=O)n3-c3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C28H19ClN6O/c1-18-30-16-15-25(32-18)19-7-9-20(10-8-19)26-33-27-24(17-31-35(27)23-5-3-2-4-6-23)28(36)34(26)22-13-11-21(29)12-14-22/h2-17H,1H3
InChIKeyVMDLPPCXABZQFN-UHFFFAOYSA-N
MW490.95 g/mol
LogP5.66
Rot. Bonds4

About 5-(4-chlorophenyl)-6-[4-(2-methylpyrimidin-4-yl)phenyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one

5-(4-chlorophenyl)-6-[4-(2-methylpyrimidin-4-yl)phenyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 11518812) has the molecular formula C28H19ClN6O and a molecular weight of 490.95 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-6-[4-(2-methylpyrimidin-4-yl)phenyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-6-[4-(2-methylpyrimidin-4-yl)phenyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID11518812
Molecular FormulaC28H19ClN6O
Molecular Weight490.95 g/mol
Exact Mass490.13
IUPAC Name5-(4-chlorophenyl)-6-[4-(2-methylpyrimidin-4-yl)phenyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nccc(-c2ccc(-c3nc4c(cnn4-c4ccccc4)c(=O)n3-c3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C28H19ClN6O/c1-18-30-16-15-25(32-18)19-7-9-20(10-8-19)26-33-27-24(17-31-35(27)23-5-3-2-4-6-23)28(36)34(26)22-13-11-21(29)12-14-22/h2-17H,1H3
InChIKeyVMDLPPCXABZQFN-UHFFFAOYSA-N
XLogP5.66
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.95
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-6-[4-(2-methylpyrimidin-4-yl)phenyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-(4-chlorophenyl)-6-[4-(2-methylpyrimidin-4-yl)phenyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one (CID 11518812) is 5-(4-chlorophenyl)-6-[4-(2-methylpyrimidin-4-yl)phenyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-chlorophenyl)-6-[4-(2-methylpyrimidin-4-yl)phenyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-chlorophenyl)-6-[4-(2-methylpyrimidin-4-yl)phenyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one is Cc1nccc(-c2ccc(-c3nc4c(cnn4-c4ccccc4)c(=O)n3-c3ccc(Cl)cc3)cc2)n1.
What is the InChIKey of 5-(4-chlorophenyl)-6-[4-(2-methylpyrimidin-4-yl)phenyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is VMDLPPCXABZQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClN6O/c1-18-30-16-15-25(32-18)19-7-9-20(10-8-19)26-33-27-24(17-31-35(27)23-5-3-2-4-6-23)28(36)34(26)22-13-11-21(29)12-14-22/h2-17H,1H3.
What are the key properties of 5-(4-chlorophenyl)-6-[4-(2-methylpyrimidin-4-yl)phenyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
5-(4-chlorophenyl)-6-[4-(2-methylpyrimidin-4-yl)phenyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 490.95 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-6-[4-(2-methylpyrimidin-4-yl)phenyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 11518812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).