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

C26H31F3N6O — CID 118558797

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(2-methylpropoxy)ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
SMILESCC(C)COC(C)c1nc2nc(C#N)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H31F3N6O/c1-15(2)14-36-17(4)25-34-24-22(35(25)13-18-8-10-20(11-9-18)26(27,28)29)23(32-21(12-30)33-24)31-16(3)19-6-5-7-19/h8-11,15-17,19H,5-7,13-14H2,1-4H3,(H,31,32,33)/t16-,17?/m1/s1
InChIKeyJYKSCZSPGBNLNN-TZHYSIJRSA-N
MW500.57 g/mol
LogP6.10
Rot. Bonds9

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

6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(2-methylpropoxy)ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile (PubChem CID 118558797) has the molecular formula C26H31F3N6O and a molecular weight of 500.57 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(2-methylpropoxy)ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(2-methylpropoxy)ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
PubChem CID118558797
Molecular FormulaC26H31F3N6O
Molecular Weight500.57 g/mol
Exact Mass500.25
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(2-methylpropoxy)ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
SMILESCC(C)COC(C)c1nc2nc(C#N)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H31F3N6O/c1-15(2)14-36-17(4)25-34-24-22(35(25)13-18-8-10-20(11-9-18)26(27,28)29)23(32-21(12-30)33-24)31-16(3)19-6-5-7-19/h8-11,15-17,19H,5-7,13-14H2,1-4H3,(H,31,32,33)/t16-,17?/m1/s1
InChIKeyJYKSCZSPGBNLNN-TZHYSIJRSA-N
XLogP6.10
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
CID 118558695
8-(4-chloro-2-pyridinyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
CID 118558843
8-(4-bromo-2-methylphenyl)-6-(1-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
CID 90318163
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-hydroxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318015
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carbonitrile
CID 90318633
6-(1-cyclobutylethylamino)-8-[1-[methyl(2-methylpropyl)amino]ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 123939862
N-[(1R)-1-cyclobutylethyl]-2-ethynyl-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 118558868
methyl 6-(1-cyclobutylethylamino)-8-(methylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate
CID 90318215
6-[[(1R)-1-cyclobutylethyl]amino]-8-(cyclopropylmethylcarbamoyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90325040
8-bromo-6-(2-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
CID 90318402
6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(2S)-1-hydroxypropan-2-yl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318478

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(2-methylpropoxy)ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(2-methylpropoxy)ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile (CID 118558797) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(2-methylpropoxy)ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(2-methylpropoxy)ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(2-methylpropoxy)ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile is CC(C)COC(C)c1nc2nc(C#N)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(2-methylpropoxy)ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile?
The InChIKey is JYKSCZSPGBNLNN-TZHYSIJRSA-N. The full InChI is InChI=1S/C26H31F3N6O/c1-15(2)14-36-17(4)25-34-24-22(35(25)13-18-8-10-20(11-9-18)26(27,28)29)23(32-21(12-30)33-24)31-16(3)19-6-5-7-19/h8-11,15-17,19H,5-7,13-14H2,1-4H3,(H,31,32,33)/t16-,17?/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(2-methylpropoxy)ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile?
6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(2-methylpropoxy)ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile has a molecular weight of 500.57 g/mol, XLogP of 6.10, 9 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-[1-(2-methylpropoxy)ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile is sourced from PubChem (CID 118558797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).