2-amino-9-propan-2-yl-8-(trifluoromethyl)-1H-purin-6-one

C9H10F3N5O — CID 135999907

IUPAC2-amino-9-propan-2-yl-8-(trifluoromethyl)-1H-purin-6-one
SMILESCC(C)n1c(C(F)(F)F)nc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C9H10F3N5O/c1-3(2)17-5-4(6(18)16-8(13)15-5)14-7(17)9(10,11)12/h3H,1-2H3,(H3,13,15,16,18)
InChIKeyNYCZFZFDICQHLD-UHFFFAOYSA-N
MW261.21 g/mol
LogP1.30
Rot. Bonds1

About 2-amino-9-propan-2-yl-8-(trifluoromethyl)-1H-purin-6-one

2-amino-9-propan-2-yl-8-(trifluoromethyl)-1H-purin-6-one (PubChem CID 135999907) has the molecular formula C9H10F3N5O and a molecular weight of 261.21 g/mol. Its IUPAC name is 2-amino-9-propan-2-yl-8-(trifluoromethyl)-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-propan-2-yl-8-(trifluoromethyl)-1H-purin-6-one
PubChem CID135999907
Molecular FormulaC9H10F3N5O
Molecular Weight261.21 g/mol
Exact Mass261.08
IUPAC Name2-amino-9-propan-2-yl-8-(trifluoromethyl)-1H-purin-6-one
SMILESCC(C)n1c(C(F)(F)F)nc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C9H10F3N5O/c1-3(2)17-5-4(6(18)16-8(13)15-5)14-7(17)9(10,11)12/h3H,1-2H3,(H3,13,15,16,18)
InChIKeyNYCZFZFDICQHLD-UHFFFAOYSA-N
XLogP1.30
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-8-[(dimethylamino)methyl]-9-propan-2-yl-1H-purin-6-one
CID 137203823
2-amino-9-methyl-6-oxo-1H-purine-8-carbaldehyde
CID 137003628
[(2R,4S,5R)-3,4-diacetyloxy-5-[2-amino-6-oxo-8-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl acetate
CID 137003177
2-amino-5-iodo-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135480621
2-amino-9-propan-2-yl-7-prop-2-enyl-1H-purine-6,8-dione
CID 153411211
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
2-amino-9-(1-methoxyethyl)-1H-purin-6-one
CID 135996340
2-[2-amino-8-(2-methylpropanoyl)-6-oxo-1H-purin-9-yl]acetic acid
CID 135988429
2-amino-9-hexyl-8-methyl-1H-purin-6-one
CID 135415609
3-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)propanoic acid
CID 137158185
2-amino-9-(2,4,4-trimethylpentyl)-1H-purin-6-one
CID 174181747
2-amino-7-propan-2-yl-1H-purin-6-one
CID 135618536

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-propan-2-yl-8-(trifluoromethyl)-1H-purin-6-one?
The IUPAC name of 2-amino-9-propan-2-yl-8-(trifluoromethyl)-1H-purin-6-one (CID 135999907) is 2-amino-9-propan-2-yl-8-(trifluoromethyl)-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-propan-2-yl-8-(trifluoromethyl)-1H-purin-6-one?
The canonical SMILES for 2-amino-9-propan-2-yl-8-(trifluoromethyl)-1H-purin-6-one is CC(C)n1c(C(F)(F)F)nc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-9-propan-2-yl-8-(trifluoromethyl)-1H-purin-6-one?
The InChIKey is NYCZFZFDICQHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N5O/c1-3(2)17-5-4(6(18)16-8(13)15-5)14-7(17)9(10,11)12/h3H,1-2H3,(H3,13,15,16,18).
What are the key properties of 2-amino-9-propan-2-yl-8-(trifluoromethyl)-1H-purin-6-one?
2-amino-9-propan-2-yl-8-(trifluoromethyl)-1H-purin-6-one has a molecular weight of 261.21 g/mol, XLogP of 1.30, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-propan-2-yl-8-(trifluoromethyl)-1H-purin-6-one is sourced from PubChem (CID 135999907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).