5-[9-ethyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]purin-3-yl]pyridine-2-carbonitrile

C20H19F3N6O — CID 69095749

IUPAC5-[9-ethyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]purin-3-yl]pyridine-2-carbonitrile
SMILESCCn1cnc2c(=O)nc(C3CCC(C(F)(F)F)CC3)n(-c3ccc(C#N)nc3)c21
InChIInChI=1S/C20H19F3N6O/c1-2-28-11-26-16-18(30)27-17(12-3-5-13(6-4-12)20(21,22)23)29(19(16)28)15-8-7-14(9-24)25-10-15/h7-8,10-13H,2-6H2,1H3
InChIKeyFJAGEQFZPAOBLA-UHFFFAOYSA-N
MW416.41 g/mol
LogP3.70
Rot. Bonds3

About 5-[9-ethyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]purin-3-yl]pyridine-2-carbonitrile

5-[9-ethyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]purin-3-yl]pyridine-2-carbonitrile (PubChem CID 69095749) has the molecular formula C20H19F3N6O and a molecular weight of 416.41 g/mol. Its IUPAC name is 5-[9-ethyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]purin-3-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[9-ethyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]purin-3-yl]pyridine-2-carbonitrile
PubChem CID69095749
Molecular FormulaC20H19F3N6O
Molecular Weight416.41 g/mol
Exact Mass416.16
IUPAC Name5-[9-ethyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]purin-3-yl]pyridine-2-carbonitrile
SMILESCCn1cnc2c(=O)nc(C3CCC(C(F)(F)F)CC3)n(-c3ccc(C#N)nc3)c21
InChIInChI=1S/C20H19F3N6O/c1-2-28-11-26-16-18(30)27-17(12-3-5-13(6-4-12)20(21,22)23)29(19(16)28)15-8-7-14(9-24)25-10-15/h7-8,10-13H,2-6H2,1H3
InChIKeyFJAGEQFZPAOBLA-UHFFFAOYSA-N
XLogP3.70
TPSA89.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[5-chloro-4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]pyridine-2-carbonitrile
CID 25125828
4-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
CID 25123477
4-[5-bromo-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
CID 25123158
1-(4-chlorophenyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-5-carbonitrile
CID 25123156
6-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrimidine-4-carbonitrile
CID 167891127
3-(6-chloro-3-pyridinyl)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-4-carboxylic acid
CID 87723404
1-(4-chlorophenyl)-9-ethyl-2-(4-methylcyclohexyl)purin-6-one
CID 69078207
2-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
CID 90879625
5-[3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]pyridine-2-carbonitrile
CID 128977569
3-(4-chlorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]pyrido[3,2-d]pyrimidin-4-one
CID 25069191
6-amino-3-(4-chlorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one
CID 69176196
5-[2-(6,6-difluoro-3-tricyclo[3.1.1.01,5]heptanyl)-7,7-dimethyl-4-oxo-6H-thieno[3,2-d]pyrimidin-3-yl]pyridine-2-carbonitrile
CID 162600736

Frequently Asked Questions

What is the IUPAC name of 5-[9-ethyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]purin-3-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[9-ethyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]purin-3-yl]pyridine-2-carbonitrile (CID 69095749) is 5-[9-ethyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]purin-3-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[9-ethyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]purin-3-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[9-ethyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]purin-3-yl]pyridine-2-carbonitrile is CCn1cnc2c(=O)nc(C3CCC(C(F)(F)F)CC3)n(-c3ccc(C#N)nc3)c21.
What is the InChIKey of 5-[9-ethyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]purin-3-yl]pyridine-2-carbonitrile?
The InChIKey is FJAGEQFZPAOBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O/c1-2-28-11-26-16-18(30)27-17(12-3-5-13(6-4-12)20(21,22)23)29(19(16)28)15-8-7-14(9-24)25-10-15/h7-8,10-13H,2-6H2,1H3.
What are the key properties of 5-[9-ethyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]purin-3-yl]pyridine-2-carbonitrile?
5-[9-ethyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]purin-3-yl]pyridine-2-carbonitrile has a molecular weight of 416.41 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-ethyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]purin-3-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 69095749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).