3-[(6-ethynyl-7H-purin-2-yl)amino]benzamide

C14H10N6O — CID 162658710

IUPAC3-[(6-ethynyl-7H-purin-2-yl)amino]benzamide
SMILESC#Cc1nc(Nc2cccc(C(N)=O)c2)nc2nc[nH]c12
InChIInChI=1S/C14H10N6O/c1-2-10-11-13(17-7-16-11)20-14(19-10)18-9-5-3-4-8(6-9)12(15)21/h1,3-7H,(H2,15,21)(H2,16,17,18,19,20)
InChIKeyZJIQAJKYTFTXRM-UHFFFAOYSA-N
MW278.28 g/mol
LogP1.18
Rot. Bonds3

About 3-[(6-ethynyl-7H-purin-2-yl)amino]benzamide

3-[(6-ethynyl-7H-purin-2-yl)amino]benzamide (PubChem CID 162658710) has the molecular formula C14H10N6O and a molecular weight of 278.28 g/mol. Its IUPAC name is 3-[(6-ethynyl-7H-purin-2-yl)amino]benzamide.

Molecular Properties

Compound Name3-[(6-ethynyl-7H-purin-2-yl)amino]benzamide
PubChem CID162658710
Molecular FormulaC14H10N6O
Molecular Weight278.28 g/mol
Exact Mass278.09
IUPAC Name3-[(6-ethynyl-7H-purin-2-yl)amino]benzamide
SMILESC#Cc1nc(Nc2cccc(C(N)=O)c2)nc2nc[nH]c12
InChIInChI=1S/C14H10N6O/c1-2-10-11-13(17-7-16-11)20-14(19-10)18-9-5-3-4-8(6-9)12(15)21/h1,3-7H,(H2,15,21)(H2,16,17,18,19,20)
InChIKeyZJIQAJKYTFTXRM-UHFFFAOYSA-N
XLogP1.18
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(6-ethynyl-7H-purin-2-yl)amino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[(6-ethynyl-7H-purin-2-yl)amino]phenyl]-N-methylacetamide
CID 162666414
2-[3-[(6-ethynyl-7H-purin-2-yl)amino]phenyl]-N,N-dimethylacetamide
CID 162659686
3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]benzamide
CID 69241404
3-[(4-aminopyrimidin-2-yl)amino]benzamide
CID 107811877
3-N-(6-chloro-7H-purin-2-yl)benzene-1,3-diamine
CID 87707609
2-N-(3-methoxyphenyl)-7H-purine-2,6-diamine
CID 69033546
3-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenol
CID 123894268
3-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]benzamide
CID 157018298
2-N-quinolin-6-yl-7H-purine-2,6-diamine
CID 117084904
N-(3-carbamoylphenyl)-3H-benzimidazole-5-carboxamide
CID 60630265
(Z,2S,3S)-2-[[[2-(3-fluoroanilino)-7H-purin-6-yl]amino]methyl]-3-methylhex-4-enamide
CID 71184832
ethyl 4-[[2-(3-nitroanilino)-7H-purin-6-yl]amino]benzoate
CID 10295556

Frequently Asked Questions

What is the IUPAC name of 3-[(6-ethynyl-7H-purin-2-yl)amino]benzamide?
The IUPAC name of 3-[(6-ethynyl-7H-purin-2-yl)amino]benzamide (CID 162658710) is 3-[(6-ethynyl-7H-purin-2-yl)amino]benzamide.
What is the SMILES notation for 3-[(6-ethynyl-7H-purin-2-yl)amino]benzamide?
The canonical SMILES for 3-[(6-ethynyl-7H-purin-2-yl)amino]benzamide is C#Cc1nc(Nc2cccc(C(N)=O)c2)nc2nc[nH]c12.
What is the InChIKey of 3-[(6-ethynyl-7H-purin-2-yl)amino]benzamide?
The InChIKey is ZJIQAJKYTFTXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N6O/c1-2-10-11-13(17-7-16-11)20-14(19-10)18-9-5-3-4-8(6-9)12(15)21/h1,3-7H,(H2,15,21)(H2,16,17,18,19,20).
What are the key properties of 3-[(6-ethynyl-7H-purin-2-yl)amino]benzamide?
3-[(6-ethynyl-7H-purin-2-yl)amino]benzamide has a molecular weight of 278.28 g/mol, XLogP of 1.18, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-ethynyl-7H-purin-2-yl)amino]benzamide is sourced from PubChem (CID 162658710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).