2-[4-(4-acetamidoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid

C15H14N6O3 — CID 71539222

IUPAC2-[4-(4-acetamidoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid
SMILESCC(=O)Nc1ccc(Nc2ncnc3c2cnn3CC(=O)O)cc1
InChIInChI=1S/C15H14N6O3/c1-9(22)19-10-2-4-11(5-3-10)20-14-12-6-18-21(7-13(23)24)15(12)17-8-16-14/h2-6,8H,7H2,1H3,(H,19,22)(H,23,24)(H,16,17,20)
InChIKeyPJONLXFLYZURCX-UHFFFAOYSA-N
MW326.32 g/mol
LogP1.61
Rot. Bonds5

About 2-[4-(4-acetamidoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid

2-[4-(4-acetamidoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid (PubChem CID 71539222) has the molecular formula C15H14N6O3 and a molecular weight of 326.32 g/mol. Its IUPAC name is 2-[4-(4-acetamidoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-acetamidoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid
PubChem CID71539222
Molecular FormulaC15H14N6O3
Molecular Weight326.32 g/mol
Exact Mass326.11
IUPAC Name2-[4-(4-acetamidoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid
SMILESCC(=O)Nc1ccc(Nc2ncnc3c2cnn3CC(=O)O)cc1
InChIInChI=1S/C15H14N6O3/c1-9(22)19-10-2-4-11(5-3-10)20-14-12-6-18-21(7-13(23)24)15(12)17-8-16-14/h2-6,8H,7H2,1H3,(H,19,22)(H,23,24)(H,16,17,20)
InChIKeyPJONLXFLYZURCX-UHFFFAOYSA-N
XLogP1.61
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-Amino-1-phenylpyrazolo(3,4-d)pyrimidine
CID 4879
(1-Methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-o-tolyl-amine
CID 255410
1,5-Dimethyl-2-phenyl-4-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pyrazol-3-one
CID 1315303
1-Methyl-n-(3-methylphenyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
CID 223732
N-(3-{4-[(2E)-2-(pyridin-4-ylmethylidene)hydrazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}phenyl)butanamide
CID 90795938
N'-(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)acetohydrazide
CID 4912610
N'-[1-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]propanehydrazide
CID 16194210
N-[(1-phenylpyrazolo[4,5-e]pyrimidin-4-yl)amino]propanamide
CID 16194320
N-butyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 219760
[2-(1-Phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-acetylamino]-acetic acid ethyl ester
CID 645281
N-[2-(1-cyclohexenyl)ethyl]-1-phenyl-4-pyrazolo[3,4-d]pyrimidinamine
CID 660991
N-tert-butyl-1-phenyl-4-pyrazolo[3,4-d]pyrimidinamine
CID 711507

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetamidoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[4-(4-acetamidoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid (CID 71539222) is 2-[4-(4-acetamidoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-acetamidoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(4-acetamidoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid is CC(=O)Nc1ccc(Nc2ncnc3c2cnn3CC(=O)O)cc1.
What is the InChIKey of 2-[4-(4-acetamidoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid?
The InChIKey is PJONLXFLYZURCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O3/c1-9(22)19-10-2-4-11(5-3-10)20-14-12-6-18-21(7-13(23)24)15(12)17-8-16-14/h2-6,8H,7H2,1H3,(H,19,22)(H,23,24)(H,16,17,20).
What are the key properties of 2-[4-(4-acetamidoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid?
2-[4-(4-acetamidoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid has a molecular weight of 326.32 g/mol, XLogP of 1.61, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetamidoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid is sourced from PubChem (CID 71539222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).