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

C17H16N6O — CID 162659686

IUPAC2-[3-[(6-ethynyl-7H-purin-2-yl)amino]phenyl]-N,N-dimethylacetamide
SMILESC#Cc1nc(Nc2cccc(CC(=O)N(C)C)c2)nc2nc[nH]c12
InChIInChI=1S/C17H16N6O/c1-4-13-15-16(19-10-18-15)22-17(21-13)20-12-7-5-6-11(8-12)9-14(24)23(2)3/h1,5-8,10H,9H2,2-3H3,(H2,18,19,20,21,22)
InChIKeyLYPKXMSUWSSBLA-UHFFFAOYSA-N
MW320.36 g/mol
LogP1.71
Rot. Bonds4

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

2-[3-[(6-ethynyl-7H-purin-2-yl)amino]phenyl]-N,N-dimethylacetamide (PubChem CID 162659686) has the molecular formula C17H16N6O and a molecular weight of 320.36 g/mol. Its IUPAC name is 2-[3-[(6-ethynyl-7H-purin-2-yl)amino]phenyl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-[(6-ethynyl-7H-purin-2-yl)amino]phenyl]-N,N-dimethylacetamide
PubChem CID162659686
Molecular FormulaC17H16N6O
Molecular Weight320.36 g/mol
Exact Mass320.14
IUPAC Name2-[3-[(6-ethynyl-7H-purin-2-yl)amino]phenyl]-N,N-dimethylacetamide
SMILESC#Cc1nc(Nc2cccc(CC(=O)N(C)C)c2)nc2nc[nH]c12
InChIInChI=1S/C17H16N6O/c1-4-13-15-16(19-10-18-15)22-17(21-13)20-12-7-5-6-11(8-12)9-14(24)23(2)3/h1,5-8,10H,9H2,2-3H3,(H2,18,19,20,21,22)
InChIKeyLYPKXMSUWSSBLA-UHFFFAOYSA-N
XLogP1.71
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 51.71
H-Bond Donors ≤ 52
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-methylacetamide
CID 162666414
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-[3-[[6-[[3-(dimethylamino)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide
CID 69240608
6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-7H-purine-2,6-diamine
CID 118426241
3-[[3-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamoyl]pyrazine-2-carboxylic acid
CID 56763357
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
N-[3-[[6-(2,2-dimethylpropylamino)-7H-purin-2-yl]amino]phenyl]methanesulfonamide
CID 69239763
trans-(1S,3S)-3-[[3-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391295

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6-ethynyl-7H-purin-2-yl)amino]phenyl]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-[(6-ethynyl-7H-purin-2-yl)amino]phenyl]-N,N-dimethylacetamide (CID 162659686) is 2-[3-[(6-ethynyl-7H-purin-2-yl)amino]phenyl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-[(6-ethynyl-7H-purin-2-yl)amino]phenyl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-[(6-ethynyl-7H-purin-2-yl)amino]phenyl]-N,N-dimethylacetamide is C#Cc1nc(Nc2cccc(CC(=O)N(C)C)c2)nc2nc[nH]c12.
What is the InChIKey of 2-[3-[(6-ethynyl-7H-purin-2-yl)amino]phenyl]-N,N-dimethylacetamide?
The InChIKey is LYPKXMSUWSSBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O/c1-4-13-15-16(19-10-18-15)22-17(21-13)20-12-7-5-6-11(8-12)9-14(24)23(2)3/h1,5-8,10H,9H2,2-3H3,(H2,18,19,20,21,22).
What are the key properties of 2-[3-[(6-ethynyl-7H-purin-2-yl)amino]phenyl]-N,N-dimethylacetamide?
2-[3-[(6-ethynyl-7H-purin-2-yl)amino]phenyl]-N,N-dimethylacetamide has a molecular weight of 320.36 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 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,N-dimethylacetamide is sourced from PubChem (CID 162659686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).