4-[[9-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol

C25H31F3N6O — CID 117089373

IUPAC4-[[9-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(NCc3cccc(C(F)(F)F)c3)c3ncn(C4CCCCC4)c3n2)CC1
InChIInChI=1S/C25H31F3N6O/c26-25(27,28)17-6-4-5-16(13-17)14-29-22-21-23(34(15-30-21)19-7-2-1-3-8-19)33-24(32-22)31-18-9-11-20(35)12-10-18/h4-6,13,15,18-20,35H,1-3,7-12,14H2,(H2,29,31,32,33)
InChIKeyKUVPZPZTTQLDOR-UHFFFAOYSA-N
MW488.56 g/mol
LogP5.68
Rot. Bonds6

About 4-[[9-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol

4-[[9-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol (PubChem CID 117089373) has the molecular formula C25H31F3N6O and a molecular weight of 488.56 g/mol. Its IUPAC name is 4-[[9-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[9-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol
PubChem CID117089373
Molecular FormulaC25H31F3N6O
Molecular Weight488.56 g/mol
Exact Mass488.25
IUPAC Name4-[[9-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(NCc3cccc(C(F)(F)F)c3)c3ncn(C4CCCCC4)c3n2)CC1
InChIInChI=1S/C25H31F3N6O/c26-25(27,28)17-6-4-5-16(13-17)14-29-22-21-23(34(15-30-21)19-7-2-1-3-8-19)33-24(32-22)31-18-9-11-20(35)12-10-18/h4-6,13,15,18-20,35H,1-3,7-12,14H2,(H2,29,31,32,33)
InChIKeyKUVPZPZTTQLDOR-UHFFFAOYSA-N
XLogP5.68
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.56
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[9-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol with MolForge

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Related Compounds

6-N-benzyl-2-N-cyclohexyl-9-cyclopentylpurine-2,6-diamine
CID 59552324
9-cyclohexyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117091931
4-[[9-cyclopentyl-6-[(4-pyrazol-1-ylphenyl)methylamino]purin-2-yl]amino]cyclohexan-1-ol
CID 90332835
4-[[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol
CID 117092399
3-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide;dihydrochloride
CID 18457555
2-N-(1-benzylpiperidin-4-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117092432
2-N-[(1R,3S)-4-amino-3-fluorocyclohexyl]-6-N-benzyl-9-cyclopentylpurine-2,6-diamine
CID 69348559
2-N-(4-aminocyclohexyl)-6-N-[(4-chlorophenyl)methyl]-9-cyclopentylpurine-2,6-diamine
CID 18473431
4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 91326556
6-N-benzyl-9-cyclohexyl-2-N-pyrazin-2-ylpurine-2,6-diamine
CID 117093752
N-benzyl-9-cyclopentyl-2-fluoropurin-6-amine
CID 118671240
2-N-(4-aminocyclohexyl)-6-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine
CID 59072120

Frequently Asked Questions

What is the IUPAC name of 4-[[9-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[9-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol (CID 117089373) is 4-[[9-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[9-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[9-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2nc(NCc3cccc(C(F)(F)F)c3)c3ncn(C4CCCCC4)c3n2)CC1.
What is the InChIKey of 4-[[9-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is KUVPZPZTTQLDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O/c26-25(27,28)17-6-4-5-16(13-17)14-29-22-21-23(34(15-30-21)19-7-2-1-3-8-19)33-24(32-22)31-18-9-11-20(35)12-10-18/h4-6,13,15,18-20,35H,1-3,7-12,14H2,(H2,29,31,32,33).
What are the key properties of 4-[[9-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol?
4-[[9-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 488.56 g/mol, XLogP of 5.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 117089373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).