4-[4-(3-hydroxypropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzoic acid

C15H15N5O3 — CID 84818478

IUPAC4-[4-(3-hydroxypropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2ncc3c(NCCCO)ncnc32)cc1
InChIInChI=1S/C15H15N5O3/c21-7-1-6-16-13-12-8-19-20(14(12)18-9-17-13)11-4-2-10(3-5-11)15(22)23/h2-5,8-9,21H,1,6-7H2,(H,22,23)(H,16,17,18)
InChIKeyZDBVAJJQLSVBJG-UHFFFAOYSA-N
MW313.32 g/mol
LogP1.31
Rot. Bonds6

About 4-[4-(3-hydroxypropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzoic acid

4-[4-(3-hydroxypropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzoic acid (PubChem CID 84818478) has the molecular formula C15H15N5O3 and a molecular weight of 313.32 g/mol. Its IUPAC name is 4-[4-(3-hydroxypropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(3-hydroxypropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzoic acid
PubChem CID84818478
Molecular FormulaC15H15N5O3
Molecular Weight313.32 g/mol
Exact Mass313.12
IUPAC Name4-[4-(3-hydroxypropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2ncc3c(NCCCO)ncnc32)cc1
InChIInChI=1S/C15H15N5O3/c21-7-1-6-16-13-12-8-19-20(14(12)18-9-17-13)11-4-2-10(3-5-11)15(22)23/h2-5,8-9,21H,1,6-7H2,(H,22,23)(H,16,17,18)
InChIKeyZDBVAJJQLSVBJG-UHFFFAOYSA-N
XLogP1.31
TPSA113.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol
CID 3569216
N'-methyl-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
CID 78878674
2-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetamide
CID 43235572
1-[3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl]pyrrolidin-2-one
CID 4684625
N-methyl-2-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetamide
CID 43215057
N'-[1-(4-ethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]propane-1,3-diamine
CID 82191658
N-(2,2-dimethylpropyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 61168228
dimethyl-[2-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]azanium
CID 6953713
6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]hexan-1-ol
CID 103917942
1-(3-chloro-4-methylphenyl)-N-(3-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 17017502
2-[2-[[1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethoxy]ethanol
CID 17017577
2,2-dimethyl-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid
CID 114285536

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-hydroxypropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzoic acid?
The IUPAC name of 4-[4-(3-hydroxypropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzoic acid (CID 84818478) is 4-[4-(3-hydroxypropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(3-hydroxypropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(3-hydroxypropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzoic acid is O=C(O)c1ccc(-n2ncc3c(NCCCO)ncnc32)cc1.
What is the InChIKey of 4-[4-(3-hydroxypropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzoic acid?
The InChIKey is ZDBVAJJQLSVBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3/c21-7-1-6-16-13-12-8-19-20(14(12)18-9-17-13)11-4-2-10(3-5-11)15(22)23/h2-5,8-9,21H,1,6-7H2,(H,22,23)(H,16,17,18).
What are the key properties of 4-[4-(3-hydroxypropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzoic acid?
4-[4-(3-hydroxypropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzoic acid has a molecular weight of 313.32 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-hydroxypropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzoic acid is sourced from PubChem (CID 84818478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).