1-[methyl-[9-methyl-6-(methylamino)purin-2-yl]amino]propan-2-one

C11H16N6O — CID 54353606

IUPAC1-[methyl-[9-methyl-6-(methylamino)purin-2-yl]amino]propan-2-one
SMILESCNc1nc(N(C)CC(C)=O)nc2c1ncn2C
InChIInChI=1S/C11H16N6O/c1-7(18)5-16(3)11-14-9(12-2)8-10(15-11)17(4)6-13-8/h6H,5H2,1-4H3,(H,12,14,15)
InChIKeyUHNNQUFRIHLCSM-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.43
Rot. Bonds4

About 1-[methyl-[9-methyl-6-(methylamino)purin-2-yl]amino]propan-2-one

1-[methyl-[9-methyl-6-(methylamino)purin-2-yl]amino]propan-2-one (PubChem CID 54353606) has the molecular formula C11H16N6O and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-[methyl-[9-methyl-6-(methylamino)purin-2-yl]amino]propan-2-one.

Molecular Properties

Compound Name1-[methyl-[9-methyl-6-(methylamino)purin-2-yl]amino]propan-2-one
PubChem CID54353606
Molecular FormulaC11H16N6O
Molecular Weight248.29 g/mol
Exact Mass248.14
IUPAC Name1-[methyl-[9-methyl-6-(methylamino)purin-2-yl]amino]propan-2-one
SMILESCNc1nc(N(C)CC(C)=O)nc2c1ncn2C
InChIInChI=1S/C11H16N6O/c1-7(18)5-16(3)11-14-9(12-2)8-10(15-11)17(4)6-13-8/h6H,5H2,1-4H3,(H,12,14,15)
InChIKeyUHNNQUFRIHLCSM-UHFFFAOYSA-N
XLogP0.43
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[methyl-[9-methyl-6-(methylamino)purin-2-yl]amino]propan-2-one?
The IUPAC name of 1-[methyl-[9-methyl-6-(methylamino)purin-2-yl]amino]propan-2-one (CID 54353606) is 1-[methyl-[9-methyl-6-(methylamino)purin-2-yl]amino]propan-2-one.
What is the SMILES notation for 1-[methyl-[9-methyl-6-(methylamino)purin-2-yl]amino]propan-2-one?
The canonical SMILES for 1-[methyl-[9-methyl-6-(methylamino)purin-2-yl]amino]propan-2-one is CNc1nc(N(C)CC(C)=O)nc2c1ncn2C.
What is the InChIKey of 1-[methyl-[9-methyl-6-(methylamino)purin-2-yl]amino]propan-2-one?
The InChIKey is UHNNQUFRIHLCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O/c1-7(18)5-16(3)11-14-9(12-2)8-10(15-11)17(4)6-13-8/h6H,5H2,1-4H3,(H,12,14,15).
What are the key properties of 1-[methyl-[9-methyl-6-(methylamino)purin-2-yl]amino]propan-2-one?
1-[methyl-[9-methyl-6-(methylamino)purin-2-yl]amino]propan-2-one has a molecular weight of 248.29 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-[9-methyl-6-(methylamino)purin-2-yl]amino]propan-2-one is sourced from PubChem (CID 54353606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).