4-[(3-methyl-4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylamino]benzoic acid

C20H17N5O3 — CID 137228151

IUPAC4-[(3-methyl-4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylamino]benzoic acid
SMILESCc1nn(-c2ccccc2)c2nc(CNc3ccc(C(=O)O)cc3)[nH]c(=O)c12
InChIInChI=1S/C20H17N5O3/c1-12-17-18(25(24-12)15-5-3-2-4-6-15)22-16(23-19(17)26)11-21-14-9-7-13(8-10-14)20(27)28/h2-10,21H,11H2,1H3,(H,27,28)(H,22,23,26)
InChIKeyXQKYJDYADZREHN-UHFFFAOYSA-N
MW375.39 g/mol
LogP2.73
Rot. Bonds5

About 4-[(3-methyl-4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylamino]benzoic acid

4-[(3-methyl-4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylamino]benzoic acid (PubChem CID 137228151) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is 4-[(3-methyl-4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(3-methyl-4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylamino]benzoic acid
PubChem CID137228151
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC Name4-[(3-methyl-4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylamino]benzoic acid
SMILESCc1nn(-c2ccccc2)c2nc(CNc3ccc(C(=O)O)cc3)[nH]c(=O)c12
InChIInChI=1S/C20H17N5O3/c1-12-17-18(25(24-12)15-5-3-2-4-6-15)22-16(23-19(17)26)11-21-14-9-7-13(8-10-14)20(27)28/h2-10,21H,11H2,1H3,(H,27,28)(H,22,23,26)
InChIKeyXQKYJDYADZREHN-UHFFFAOYSA-N
XLogP2.73
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylamino]benzoic acid?
The IUPAC name of 4-[(3-methyl-4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylamino]benzoic acid (CID 137228151) is 4-[(3-methyl-4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylamino]benzoic acid.
What is the SMILES notation for 4-[(3-methyl-4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylamino]benzoic acid?
The canonical SMILES for 4-[(3-methyl-4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylamino]benzoic acid is Cc1nn(-c2ccccc2)c2nc(CNc3ccc(C(=O)O)cc3)[nH]c(=O)c12.
What is the InChIKey of 4-[(3-methyl-4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylamino]benzoic acid?
The InChIKey is XQKYJDYADZREHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3/c1-12-17-18(25(24-12)15-5-3-2-4-6-15)22-16(23-19(17)26)11-21-14-9-7-13(8-10-14)20(27)28/h2-10,21H,11H2,1H3,(H,27,28)(H,22,23,26).
What are the key properties of 4-[(3-methyl-4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylamino]benzoic acid?
4-[(3-methyl-4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylamino]benzoic acid has a molecular weight of 375.39 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylamino]benzoic acid is sourced from PubChem (CID 137228151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).