4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-one

C12H14N8O — CID 46912314

IUPAC4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-one
SMILESCC(=O)CCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIInChI=1S/C12H14N8O/c1-7(21)3-4-8-16-10(13)9-11(17-8)19(2)12(18-9)20-14-5-6-15-20/h5-6H,3-4H2,1-2H3,(H2,13,16,17)
InChIKeyPLXYHOBIHWLDSZ-UHFFFAOYSA-N
MW286.30 g/mol
LogP0.05
Rot. Bonds4

About 4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-one

4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-one (PubChem CID 46912314) has the molecular formula C12H14N8O and a molecular weight of 286.30 g/mol. Its IUPAC name is 4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-one.

Molecular Properties

Compound Name4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-one
PubChem CID46912314
Molecular FormulaC12H14N8O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-one
SMILESCC(=O)CCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIInChI=1S/C12H14N8O/c1-7(21)3-4-8-16-10(13)9-11(17-8)19(2)12(18-9)20-14-5-6-15-20/h5-6H,3-4H2,1-2H3,(H2,13,16,17)
InChIKeyPLXYHOBIHWLDSZ-UHFFFAOYSA-N
XLogP0.05
TPSA117.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ST-1535
CID 9860294
9-Methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine
CID 9877796
9-Methyl-2-pentyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine
CID 9814428
2,9-Dimethyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine
CID 9856035
2-Isopropyl-9-methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine
CID 11673316
4-(6-Amino-9-methyl-8 [1,2,3]triazol-2-yl-9H-purin-2-yl)butan-1-ol
CID 46912311
(2S)-4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-ol
CID 46912312
1-(6-Amino-9-methyl-8-[1,2,3]triazol-2-yl-9H-purin-2-yl)butan-1-ol
CID 46912313
(2R)-4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-ol
CID 46912315
2-Oct-1-ynyl-9-prop-2-ynyl-8-(triazol-2-yl)purin-6-amine
CID 57344116
4-(6-Amino-9-methyl-8-[1,2,3]triazol-2-yl-9H-purin-2-yl)butan-2-ol
CID 66678431
9-Methyl-2-propyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine
CID 11608581

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-one?
The IUPAC name of 4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-one (CID 46912314) is 4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-one.
What is the SMILES notation for 4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-one?
The canonical SMILES for 4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-one is CC(=O)CCc1nc(N)c2nc(-n3nccn3)n(C)c2n1.
What is the InChIKey of 4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-one?
The InChIKey is PLXYHOBIHWLDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N8O/c1-7(21)3-4-8-16-10(13)9-11(17-8)19(2)12(18-9)20-14-5-6-15-20/h5-6H,3-4H2,1-2H3,(H2,13,16,17).
What are the key properties of 4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-one?
4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-one has a molecular weight of 286.30 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-one is sourced from PubChem (CID 46912314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).