6-[[(1R)-1-cyclobutylethyl]amino]-8-[difluoro(phenyl)methyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile

C27H32F2N6 — CID 118558809

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-8-[difluoro(phenyl)methyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile
SMILESCC1CCC(Cn2c(C(F)(F)c3ccccc3)nc3nc(C#N)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C27H32F2N6/c1-17-11-13-19(14-12-17)16-35-23-24(31-18(2)20-7-6-8-20)32-22(15-30)33-25(23)34-26(35)27(28,29)21-9-4-3-5-10-21/h3-5,9-10,17-20H,6-8,11-14,16H2,1-2H3,(H,31,32,33)/t17?,18-,19?/m1/s1
InChIKeyVYJHVVOELBHYGI-JLAWEPINSA-N
MW478.59 g/mol
LogP6.26
Rot. Bonds7

About 6-[[(1R)-1-cyclobutylethyl]amino]-8-[difluoro(phenyl)methyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile

6-[[(1R)-1-cyclobutylethyl]amino]-8-[difluoro(phenyl)methyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile (PubChem CID 118558809) has the molecular formula C27H32F2N6 and a molecular weight of 478.59 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-[difluoro(phenyl)methyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-8-[difluoro(phenyl)methyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile
PubChem CID118558809
Molecular FormulaC27H32F2N6
Molecular Weight478.59 g/mol
Exact Mass478.27
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-8-[difluoro(phenyl)methyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile
SMILESCC1CCC(Cn2c(C(F)(F)c3ccccc3)nc3nc(C#N)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C27H32F2N6/c1-17-11-13-19(14-12-17)16-35-23-24(31-18(2)20-7-6-8-20)32-22(15-30)33-25(23)34-26(35)27(28,29)21-9-4-3-5-10-21/h3-5,9-10,17-20H,6-8,11-14,16H2,1-2H3,(H,31,32,33)/t17?,18-,19?/m1/s1
InChIKeyVYJHVVOELBHYGI-JLAWEPINSA-N
XLogP6.26
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[[(1R)-1-cyclobutylethyl]amino]-8-[difluoro(phenyl)methyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile with MolForge

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Related Compounds

9-(2-phenylethyl)-9H-purin-6-amine
CID 309375
2-[Trans-(4-Aminocyclohexyl)Amino]-6-(Benzyl-Amino)-9-Cyclopentylpurine
CID 3543
9-Isopropyl-N-[3-(trifluoromethyl)benzyl]-9H-purin-6-amine
CID 49830252
Mdl-106327DA
CID 9958681
N*2*-Benzyl-N*6*-cyclohexyl-9H-purine-2,6-diamine
CID 15366659
9-benzyl-6-{[(4-fluorophenyl)methyl]amino}-9H-purine-2-carbonitrile
CID 24776564
9-benzyl-6-(cyclohexylamino)-9H-purine-2-carbonitrile
CID 24776927
9-benzyl-6-(hexylamino)-9H-purine-2-carbonitrile
CID 24776929
9-butyl-6-{[(3-methylphenyl)methyl]amino}-9H-purine-2-carbonitrile
CID 24776931
9-benzyl-6-{[(3-methylphenyl)methyl]amino}-9H-purine-2-carbonitrile
CID 24778184
9-butyl-6-{[(4-methylphenyl)methyl]amino}-9H-purine-2-carbonitrile
CID 24778319
6-(benzylamino)-9-{[3-(trifluoromethyl)phenyl]methyl}-9H-purine-2-carbonitrile
CID 24778322

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[difluoro(phenyl)methyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[difluoro(phenyl)methyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile (CID 118558809) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-[difluoro(phenyl)methyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[difluoro(phenyl)methyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[difluoro(phenyl)methyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile is CC1CCC(Cn2c(C(F)(F)c3ccccc3)nc3nc(C#N)nc(N[C@H](C)C4CCC4)c32)CC1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[difluoro(phenyl)methyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile?
The InChIKey is VYJHVVOELBHYGI-JLAWEPINSA-N. The full InChI is InChI=1S/C27H32F2N6/c1-17-11-13-19(14-12-17)16-35-23-24(31-18(2)20-7-6-8-20)32-22(15-30)33-25(23)34-26(35)27(28,29)21-9-4-3-5-10-21/h3-5,9-10,17-20H,6-8,11-14,16H2,1-2H3,(H,31,32,33)/t17?,18-,19?/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[difluoro(phenyl)methyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile?
6-[[(1R)-1-cyclobutylethyl]amino]-8-[difluoro(phenyl)methyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile has a molecular weight of 478.59 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[difluoro(phenyl)methyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile is sourced from PubChem (CID 118558809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).