6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile

C25H22F3N7 — CID 118558695

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
SMILESC[C@@H](Nc1nc(C#N)nc2nc(-c3ccccn3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C25H22F3N7/c1-15(17-5-4-6-17)31-22-21-23(33-20(13-29)32-22)34-24(19-7-2-3-12-30-19)35(21)14-16-8-10-18(11-9-16)25(26,27)28/h2-3,7-12,15,17H,4-6,14H2,1H3,(H,31,32,33)/t15-/m1/s1
InChIKeyPDNJJNRCPXJCNG-OAHLLOKOSA-N
MW477.49 g/mol
LogP5.43
Rot. Bonds6

About 6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile

6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile (PubChem CID 118558695) has the molecular formula C25H22F3N7 and a molecular weight of 477.49 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
PubChem CID118558695
Molecular FormulaC25H22F3N7
Molecular Weight477.49 g/mol
Exact Mass477.19
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
SMILESC[C@@H](Nc1nc(C#N)nc2nc(-c3ccccn3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C25H22F3N7/c1-15(17-5-4-6-17)31-22-21-23(33-20(13-29)32-22)34-24(19-7-2-3-12-30-19)35(21)14-16-8-10-18(11-9-16)25(26,27)28/h2-3,7-12,15,17H,4-6,14H2,1H3,(H,31,32,33)/t15-/m1/s1
InChIKeyPDNJJNRCPXJCNG-OAHLLOKOSA-N
XLogP5.43
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.49
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-(4-chloro-2-pyridinyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
CID 118558843
6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90325153
8-(4-bromo-2-methylphenyl)-6-(1-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
CID 90318163
N-[(1R)-1-cyclobutylethyl]-2-ethynyl-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 118558868
6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(2-methylpropoxy)ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
CID 118558797
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carbonitrile
CID 90318633
6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)ethyl-prop-2-enylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
CID 90318518
6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-methylimidazol-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90319378
6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-pyridin-2-ylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318914
6-[[(1R)-1-cyclobutylethyl]amino]-8-[difluoro(phenyl)methyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile
CID 118558809
6-(1-cyclobutylethylamino)-8-(4-propan-2-ylpyrimidin-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318415
8-(4-chlorophenyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 134467544

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile (CID 118558695) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile is C[C@@H](Nc1nc(C#N)nc2nc(-c3ccccn3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile?
The InChIKey is PDNJJNRCPXJCNG-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H22F3N7/c1-15(17-5-4-6-17)31-22-21-23(33-20(13-29)32-22)34-24(19-7-2-3-12-30-19)35(21)14-16-8-10-18(11-9-16)25(26,27)28/h2-3,7-12,15,17H,4-6,14H2,1H3,(H,31,32,33)/t15-/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile?
6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile has a molecular weight of 477.49 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile is sourced from PubChem (CID 118558695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).