4-(7H-purin-6-ylamino)benzoic acid

C12H9N5O2 — CID 4294777

IUPAC4-(7H-purin-6-ylamino)benzoic acid
SMILESO=C(O)c1ccc(Nc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C12H9N5O2/c18-12(19)7-1-3-8(4-2-7)17-11-9-10(14-5-13-9)15-6-16-11/h1-6H,(H,18,19)(H2,13,14,15,16,17)
InChIKeyHIPVRKVLPDDNQM-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.79
Rot. Bonds3

About 4-(7H-purin-6-ylamino)benzoic acid

4-(7H-purin-6-ylamino)benzoic acid (PubChem CID 4294777) has the molecular formula C12H9N5O2 and a molecular weight of 255.24 g/mol. Its IUPAC name is 4-(7H-purin-6-ylamino)benzoic acid.

Molecular Properties

Compound Name4-(7H-purin-6-ylamino)benzoic acid
PubChem CID4294777
Molecular FormulaC12H9N5O2
Molecular Weight255.24 g/mol
Exact Mass255.08
IUPAC Name4-(7H-purin-6-ylamino)benzoic acid
SMILESO=C(O)c1ccc(Nc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C12H9N5O2/c18-12(19)7-1-3-8(4-2-7)17-11-9-10(14-5-13-9)15-6-16-11/h1-6H,(H,18,19)(H2,13,14,15,16,17)
InChIKeyHIPVRKVLPDDNQM-UHFFFAOYSA-N
XLogP1.79
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Purvalanol B
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2-(4-fluorophenyl)-1H-1,3-benzodiazole-6-carboxylic acid
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O6-Cyclohexylmethylguanine deriv. 39
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3-[4-(4-Methylpiperazin-1-Yl)phenyl]-9h-Pyrrolo[2,3-B:5,4-C']dipyridine-6-Carboxylic Acid
CID 58266559
4-(5-Pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoic acid
CID 146315981
4-(2-Amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)benzoic acid
CID 705209
Deoxyaminopteroic Acid
CID 72441
4-(7H-purin-6-ylamino)benzamide
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3-{2-trans-(4-Amino-cyclohexylamino)-6-[4-(piperidine-1-carbonyl)-phenylamino]-purin-9-yl}-benzoic acid
CID 24762169

Frequently Asked Questions

What is the IUPAC name of 4-(7H-purin-6-ylamino)benzoic acid?
The IUPAC name of 4-(7H-purin-6-ylamino)benzoic acid (CID 4294777) is 4-(7H-purin-6-ylamino)benzoic acid.
What is the SMILES notation for 4-(7H-purin-6-ylamino)benzoic acid?
The canonical SMILES for 4-(7H-purin-6-ylamino)benzoic acid is O=C(O)c1ccc(Nc2ncnc3nc[nH]c23)cc1.
What is the InChIKey of 4-(7H-purin-6-ylamino)benzoic acid?
The InChIKey is HIPVRKVLPDDNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O2/c18-12(19)7-1-3-8(4-2-7)17-11-9-10(14-5-13-9)15-6-16-11/h1-6H,(H,18,19)(H2,13,14,15,16,17).
What are the key properties of 4-(7H-purin-6-ylamino)benzoic acid?
4-(7H-purin-6-ylamino)benzoic acid has a molecular weight of 255.24 g/mol, XLogP of 1.79, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7H-purin-6-ylamino)benzoic acid is sourced from PubChem (CID 4294777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).