N-ethynyl-7H-purin-6-amine

C7H5N5 — CID 149150295

IUPACN-ethynyl-7H-purin-6-amine
SMILESC#CNc1ncnc2nc[nH]c12
InChIInChI=1S/C7H5N5/c1-2-8-6-5-7(10-3-9-5)12-4-11-6/h1,3-4H,(H2,8,9,10,11,12)
InChIKeyBSTUTAASXZRIGV-UHFFFAOYSA-N
MW159.15 g/mol
LogP0.36
Rot. Bonds1

About N-ethynyl-7H-purin-6-amine

N-ethynyl-7H-purin-6-amine (PubChem CID 149150295) has the molecular formula C7H5N5 and a molecular weight of 159.15 g/mol. Its IUPAC name is N-ethynyl-7H-purin-6-amine.

Molecular Properties

Compound NameN-ethynyl-7H-purin-6-amine
PubChem CID149150295
Molecular FormulaC7H5N5
Molecular Weight159.15 g/mol
Exact Mass159.05
IUPAC NameN-ethynyl-7H-purin-6-amine
SMILESC#CNc1ncnc2nc[nH]c12
InChIInChI=1S/C7H5N5/c1-2-8-6-5-7(10-3-9-5)12-4-11-6/h1,3-4H,(H2,8,9,10,11,12)
InChIKeyBSTUTAASXZRIGV-UHFFFAOYSA-N
XLogP0.36
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.15
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-but-3-yn-2-yl-7H-purin-6-amine
CID 114417890
N-(7H-purin-6-yl)hydroxylamine
CID 21876
iodomethane;N-methyl-7H-purin-6-amine
CID 142609463
(7H-purin-6-ylamino)methanol
CID 86209273
N-(trideuteriomethyl)-7H-purin-6-amine
CID 169443443
ethane;N-methylsulfanyl-7H-purin-6-amine
CID 144670169
N-(2,2-dimethoxypropyl)-7H-purin-6-amine
CID 139625079
N-(2,2-difluoroethyl)-7H-purin-6-amine
CID 79098846
N-[(1R,2R)-2-methylcyclopropyl]-7H-purin-6-amine
CID 131020883
N-(3,5-difluorophenyl)-7H-purin-6-amine
CID 69242091
N-(1-methylpyrazol-3-yl)-7H-purin-6-amine
CID 79778598
N-[(1-methylcyclohexyl)methyl]-7H-purin-6-amine
CID 103753762

Frequently Asked Questions

What is the IUPAC name of N-ethynyl-7H-purin-6-amine?
The IUPAC name of N-ethynyl-7H-purin-6-amine (CID 149150295) is N-ethynyl-7H-purin-6-amine.
What is the SMILES notation for N-ethynyl-7H-purin-6-amine?
The canonical SMILES for N-ethynyl-7H-purin-6-amine is C#CNc1ncnc2nc[nH]c12.
What is the InChIKey of N-ethynyl-7H-purin-6-amine?
The InChIKey is BSTUTAASXZRIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N5/c1-2-8-6-5-7(10-3-9-5)12-4-11-6/h1,3-4H,(H2,8,9,10,11,12).
What are the key properties of N-ethynyl-7H-purin-6-amine?
N-ethynyl-7H-purin-6-amine has a molecular weight of 159.15 g/mol, XLogP of 0.36, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethynyl-7H-purin-6-amine is sourced from PubChem (CID 149150295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).