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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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).