2-[3-[(6-ethynyl-7H-purin-2-yl)amino]phenyl]-N-methylacetamide

C16H14N6O — CID 162666414

IUPAC2-[3-[(6-ethynyl-7H-purin-2-yl)amino]phenyl]-N-methylacetamide
SMILESC#Cc1nc(Nc2cccc(CC(=O)NC)c2)nc2nc[nH]c12
InChIInChI=1S/C16H14N6O/c1-3-12-14-15(19-9-18-14)22-16(21-12)20-11-6-4-5-10(7-11)8-13(23)17-2/h1,4-7,9H,8H2,2H3,(H,17,23)(H2,18,19,20,21,22)
InChIKeyOWMQEJLNUZKFOM-UHFFFAOYSA-N
MW306.33 g/mol
LogP1.37
Rot. Bonds4

About 2-[3-[(6-ethynyl-7H-purin-2-yl)amino]phenyl]-N-methylacetamide

2-[3-[(6-ethynyl-7H-purin-2-yl)amino]phenyl]-N-methylacetamide (PubChem CID 162666414) has the molecular formula C16H14N6O and a molecular weight of 306.33 g/mol. Its IUPAC name is 2-[3-[(6-ethynyl-7H-purin-2-yl)amino]phenyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[(6-ethynyl-7H-purin-2-yl)amino]phenyl]-N-methylacetamide
PubChem CID162666414
Molecular FormulaC16H14N6O
Molecular Weight306.33 g/mol
Exact Mass306.12
IUPAC Name2-[3-[(6-ethynyl-7H-purin-2-yl)amino]phenyl]-N-methylacetamide
SMILESC#Cc1nc(Nc2cccc(CC(=O)NC)c2)nc2nc[nH]c12
InChIInChI=1S/C16H14N6O/c1-3-12-14-15(19-9-18-14)22-16(21-12)20-11-6-4-5-10(7-11)8-13(23)17-2/h1,4-7,9H,8H2,2H3,(H,17,23)(H2,18,19,20,21,22)
InChIKeyOWMQEJLNUZKFOM-UHFFFAOYSA-N
XLogP1.37
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(6-ethynyl-7H-purin-2-yl)amino]phenyl]-N,N-dimethylacetamide
CID 162659686
3-[(6-ethynyl-7H-purin-2-yl)amino]benzamide
CID 162658710
1-[[3-[[6-(methylamino)-7H-purin-2-yl]amino]phenyl]methyl]piperidine-4-carboxylic acid
CID 177165542
N-methyl-2-[3-[[4-[(2-phenylcyclopropyl)amino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 23536741
2-[3-[(2-chloroacetyl)amino]phenyl]-N-methylacetamide
CID 166410090
2-N-[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-6-N-methyl-7H-purine-2,6-diamine
CID 177165567
2-[3-(dimethylcarbamoylamino)phenyl]-N-methylacetamide
CID 54207621
6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-7H-purine-2,6-diamine
CID 118426241
2-N-(3-methoxyphenyl)-7H-purine-2,6-diamine
CID 69033546
6-N-(3-ethoxyphenyl)-2-N-methyl-7H-purine-2,6-diamine
CID 114784398
3-N-(6-chloro-7H-purin-2-yl)benzene-1,3-diamine
CID 87707609
3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]benzamide
CID 69241404

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6-ethynyl-7H-purin-2-yl)amino]phenyl]-N-methylacetamide?
The IUPAC name of 2-[3-[(6-ethynyl-7H-purin-2-yl)amino]phenyl]-N-methylacetamide (CID 162666414) is 2-[3-[(6-ethynyl-7H-purin-2-yl)amino]phenyl]-N-methylacetamide.
What is the SMILES notation for 2-[3-[(6-ethynyl-7H-purin-2-yl)amino]phenyl]-N-methylacetamide?
The canonical SMILES for 2-[3-[(6-ethynyl-7H-purin-2-yl)amino]phenyl]-N-methylacetamide is C#Cc1nc(Nc2cccc(CC(=O)NC)c2)nc2nc[nH]c12.
What is the InChIKey of 2-[3-[(6-ethynyl-7H-purin-2-yl)amino]phenyl]-N-methylacetamide?
The InChIKey is OWMQEJLNUZKFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O/c1-3-12-14-15(19-9-18-14)22-16(21-12)20-11-6-4-5-10(7-11)8-13(23)17-2/h1,4-7,9H,8H2,2H3,(H,17,23)(H2,18,19,20,21,22).
What are the key properties of 2-[3-[(6-ethynyl-7H-purin-2-yl)amino]phenyl]-N-methylacetamide?
2-[3-[(6-ethynyl-7H-purin-2-yl)amino]phenyl]-N-methylacetamide has a molecular weight of 306.33 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6-ethynyl-7H-purin-2-yl)amino]phenyl]-N-methylacetamide is sourced from PubChem (CID 162666414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).