N-[(3-cyanophenyl)methyl]-2-[methyl(7H-purin-6-yl)amino]acetamide

C16H15N7O — CID 51089069

IUPACN-[(3-cyanophenyl)methyl]-2-[methyl(7H-purin-6-yl)amino]acetamide
SMILESCN(CC(=O)NCc1cccc(C#N)c1)c1ncnc2nc[nH]c12
InChIInChI=1S/C16H15N7O/c1-23(16-14-15(20-9-19-14)21-10-22-16)8-13(24)18-7-12-4-2-3-11(5-12)6-17/h2-5,9-10H,7-8H2,1H3,(H,18,24)(H,19,20,21,22)
InChIKeyCYNKEKPJZYQNRT-UHFFFAOYSA-N
MW321.34 g/mol
LogP0.98
Rot. Bonds5

About N-[(3-cyanophenyl)methyl]-2-[methyl(7H-purin-6-yl)amino]acetamide

N-[(3-cyanophenyl)methyl]-2-[methyl(7H-purin-6-yl)amino]acetamide (PubChem CID 51089069) has the molecular formula C16H15N7O and a molecular weight of 321.34 g/mol. Its IUPAC name is N-[(3-cyanophenyl)methyl]-2-[methyl(7H-purin-6-yl)amino]acetamide.

Molecular Properties

Compound NameN-[(3-cyanophenyl)methyl]-2-[methyl(7H-purin-6-yl)amino]acetamide
PubChem CID51089069
Molecular FormulaC16H15N7O
Molecular Weight321.34 g/mol
Exact Mass321.13
IUPAC NameN-[(3-cyanophenyl)methyl]-2-[methyl(7H-purin-6-yl)amino]acetamide
SMILESCN(CC(=O)NCc1cccc(C#N)c1)c1ncnc2nc[nH]c12
InChIInChI=1S/C16H15N7O/c1-23(16-14-15(20-9-19-14)21-10-22-16)8-13(24)18-7-12-4-2-3-11(5-12)6-17/h2-5,9-10H,7-8H2,1H3,(H,18,24)(H,19,20,21,22)
InChIKeyCYNKEKPJZYQNRT-UHFFFAOYSA-N
XLogP0.98
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3-methoxyphenyl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 75479729
N-(2-benzylsulfanylethyl)-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 51113708
N-(2,6-difluorophenyl)-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 154748178
N-[2-(3-fluorophenoxy)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 75479593
2-[methyl(7H-purin-6-yl)amino]-N-[[(1S,2S)-2-phenylcyclopropyl]methyl]acetamide
CID 97212185
N-[(3-cyanophenyl)methyl]butanamide
CID 47161651
N-[(3-fluorophenyl)methyl]-N-methyl-7H-purin-6-amine
CID 94145814
3-[methyl-[2-[methyl(7H-purin-6-yl)amino]acetyl]amino]propanoic acid
CID 119362648
2-[(3-cyanophenyl)methylcarbamoyl-ethylamino]acetic acid
CID 62312976
N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 51123516
N-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 51092559
N-[(2R)-4-(furan-2-yl)butan-2-yl]-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 94078715

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyanophenyl)methyl]-2-[methyl(7H-purin-6-yl)amino]acetamide?
The IUPAC name of N-[(3-cyanophenyl)methyl]-2-[methyl(7H-purin-6-yl)amino]acetamide (CID 51089069) is N-[(3-cyanophenyl)methyl]-2-[methyl(7H-purin-6-yl)amino]acetamide.
What is the SMILES notation for N-[(3-cyanophenyl)methyl]-2-[methyl(7H-purin-6-yl)amino]acetamide?
The canonical SMILES for N-[(3-cyanophenyl)methyl]-2-[methyl(7H-purin-6-yl)amino]acetamide is CN(CC(=O)NCc1cccc(C#N)c1)c1ncnc2nc[nH]c12.
What is the InChIKey of N-[(3-cyanophenyl)methyl]-2-[methyl(7H-purin-6-yl)amino]acetamide?
The InChIKey is CYNKEKPJZYQNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O/c1-23(16-14-15(20-9-19-14)21-10-22-16)8-13(24)18-7-12-4-2-3-11(5-12)6-17/h2-5,9-10H,7-8H2,1H3,(H,18,24)(H,19,20,21,22).
What are the key properties of N-[(3-cyanophenyl)methyl]-2-[methyl(7H-purin-6-yl)amino]acetamide?
N-[(3-cyanophenyl)methyl]-2-[methyl(7H-purin-6-yl)amino]acetamide has a molecular weight of 321.34 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyanophenyl)methyl]-2-[methyl(7H-purin-6-yl)amino]acetamide is sourced from PubChem (CID 51089069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).