ethane;9-methyl-8-(2-phenylethynyl)purin-6-amine

C16H17N5 — CID 91235697

IUPACethane;9-methyl-8-(2-phenylethynyl)purin-6-amine
SMILESCC.Cn1c(C#Cc2ccccc2)nc2c(N)ncnc21
InChIInChI=1S/C14H11N5.C2H6/c1-19-11(8-7-10-5-3-2-4-6-10)18-12-13(15)16-9-17-14(12)19;1-2/h2-6,9H,1H3,(H2,15,16,17);1-2H3
InChIKeyQHALXTJNCVBEGR-UHFFFAOYSA-N
MW279.35 g/mol
LogP2.37
Rot. Bonds

About ethane;9-methyl-8-(2-phenylethynyl)purin-6-amine

ethane;9-methyl-8-(2-phenylethynyl)purin-6-amine (PubChem CID 91235697) has the molecular formula C16H17N5 and a molecular weight of 279.35 g/mol. Its IUPAC name is ethane;9-methyl-8-(2-phenylethynyl)purin-6-amine.

Molecular Properties

Compound Nameethane;9-methyl-8-(2-phenylethynyl)purin-6-amine
PubChem CID91235697
Molecular FormulaC16H17N5
Molecular Weight279.35 g/mol
Exact Mass279.15
IUPAC Nameethane;9-methyl-8-(2-phenylethynyl)purin-6-amine
SMILESCC.Cn1c(C#Cc2ccccc2)nc2c(N)ncnc21
InChIInChI=1S/C14H11N5.C2H6/c1-19-11(8-7-10-5-3-2-4-6-10)18-12-13(15)16-9-17-14(12)19;1-2/h2-6,9H,1H3,(H2,15,16,17);1-2H3
InChIKeyQHALXTJNCVBEGR-UHFFFAOYSA-N
XLogP2.37
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-bromo-9-methylpurin-6-amine
CID 822296
(2R,3R,4S,5R)-2-[6-amino-8-[2-(4-methylphenyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 24877943
9-[4,6-bis(6-aminopurin-9-yl)-1,3,5-triazin-2-yl]purin-6-amine
CID 102192385
8-(4-methoxyphenyl)-9-methylpurin-6-amine
CID 69468314
3-(6-amino-8-phenylsulfanylpurin-9-yl)propyl acetate
CID 11302324
9-benzyl-8-[2-(1,10-phenanthrolin-2-yl)ethynyl]purin-6-amine
CID 16664398
CID 159575581
CID 159575581
2-[6-amino-9-(2-phenylethyl)purin-8-yl]ethanol
CID 42637848
(2R,3R,4S,5R)-2-[6-amino-8-[2-[4-(trifluoromethyl)phenyl]ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11654999
(2R,3S,5R)-5-[6-amino-8-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 23584457
(2R,3R,4S,5R)-2-[6-amino-8-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 102178265
CID 11113211
CID 11113211

Frequently Asked Questions

What is the IUPAC name of ethane;9-methyl-8-(2-phenylethynyl)purin-6-amine?
The IUPAC name of ethane;9-methyl-8-(2-phenylethynyl)purin-6-amine (CID 91235697) is ethane;9-methyl-8-(2-phenylethynyl)purin-6-amine.
What is the SMILES notation for ethane;9-methyl-8-(2-phenylethynyl)purin-6-amine?
The canonical SMILES for ethane;9-methyl-8-(2-phenylethynyl)purin-6-amine is CC.Cn1c(C#Cc2ccccc2)nc2c(N)ncnc21.
What is the InChIKey of ethane;9-methyl-8-(2-phenylethynyl)purin-6-amine?
The InChIKey is QHALXTJNCVBEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5.C2H6/c1-19-11(8-7-10-5-3-2-4-6-10)18-12-13(15)16-9-17-14(12)19;1-2/h2-6,9H,1H3,(H2,15,16,17);1-2H3.
What are the key properties of ethane;9-methyl-8-(2-phenylethynyl)purin-6-amine?
ethane;9-methyl-8-(2-phenylethynyl)purin-6-amine has a molecular weight of 279.35 g/mol, XLogP of 2.37, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;9-methyl-8-(2-phenylethynyl)purin-6-amine is sourced from PubChem (CID 91235697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).