N-but-3-yn-2-yl-7H-purin-6-amine

C9H9N5 — CID 114417890

IUPACN-but-3-yn-2-yl-7H-purin-6-amine
SMILESC#CC(C)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C9H9N5/c1-3-6(2)14-9-7-8(11-4-10-7)12-5-13-9/h1,4-6H,2H3,(H2,10,11,12,13,14)
InChIKeyBKFQMFDIONYRIH-UHFFFAOYSA-N
MW187.21 g/mol
LogP0.79
Rot. Bonds2

About N-but-3-yn-2-yl-7H-purin-6-amine

N-but-3-yn-2-yl-7H-purin-6-amine (PubChem CID 114417890) has the molecular formula C9H9N5 and a molecular weight of 187.21 g/mol. Its IUPAC name is N-but-3-yn-2-yl-7H-purin-6-amine.

Molecular Properties

Compound NameN-but-3-yn-2-yl-7H-purin-6-amine
PubChem CID114417890
Molecular FormulaC9H9N5
Molecular Weight187.21 g/mol
Exact Mass187.09
IUPAC NameN-but-3-yn-2-yl-7H-purin-6-amine
SMILESC#CC(C)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C9H9N5/c1-3-6(2)14-9-7-8(11-4-10-7)12-5-13-9/h1,4-6H,2H3,(H2,10,11,12,13,14)
InChIKeyBKFQMFDIONYRIH-UHFFFAOYSA-N
XLogP0.79
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.21
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethynyl-7H-purin-6-amine
CID 149150295
N-[(2S)-1-methoxypropan-2-yl]-7H-purin-6-amine
CID 40514758
N-[(1R)-1-phenylethyl]-7H-purin-6-amine
CID 2155048
N-hexan-3-yl-7H-purin-6-amine
CID 62045757
3-methyl-2-(7H-purin-6-ylamino)butanoic acid
CID 4136995
N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-7H-purin-6-amine
CID 39782171
N-(4-methylsulfinylbutan-2-yl)-7H-purin-6-amine
CID 113260882
N-(3,4-dimethylheptan-2-yl)-7H-purin-6-amine
CID 123305094
iodomethane;N-methyl-7H-purin-6-amine
CID 142609463
N-(7H-purin-6-yl)hydroxylamine
CID 21876
N-(trideuteriomethyl)-7H-purin-6-amine
CID 169443443
N'-propan-2-yl-N-(7H-purin-6-yl)ethane-1,2-diamine
CID 62664479

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-7H-purin-6-amine?
The IUPAC name of N-but-3-yn-2-yl-7H-purin-6-amine (CID 114417890) is N-but-3-yn-2-yl-7H-purin-6-amine.
What is the SMILES notation for N-but-3-yn-2-yl-7H-purin-6-amine?
The canonical SMILES for N-but-3-yn-2-yl-7H-purin-6-amine is C#CC(C)Nc1ncnc2nc[nH]c12.
What is the InChIKey of N-but-3-yn-2-yl-7H-purin-6-amine?
The InChIKey is BKFQMFDIONYRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5/c1-3-6(2)14-9-7-8(11-4-10-7)12-5-13-9/h1,4-6H,2H3,(H2,10,11,12,13,14).
What are the key properties of N-but-3-yn-2-yl-7H-purin-6-amine?
N-but-3-yn-2-yl-7H-purin-6-amine has a molecular weight of 187.21 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-7H-purin-6-amine is sourced from PubChem (CID 114417890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).