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

C22H27F3N6O — CID 117093607

IUPAC4-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol
SMILESCC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(NC3CCC(O)CC3)nc21
InChIInChI=1S/C22H27F3N6O/c1-13(2)31-12-27-18-19(26-11-14-4-3-5-15(10-14)22(23,24)25)29-21(30-20(18)31)28-16-6-8-17(32)9-7-16/h3-5,10,12-13,16-17,32H,6-9,11H2,1-2H3,(H2,26,28,29,30)
InChIKeyKOMAXSCJOTZZIF-UHFFFAOYSA-N
MW448.49 g/mol
LogP4.75
Rot. Bonds6

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

4-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol (PubChem CID 117093607) has the molecular formula C22H27F3N6O and a molecular weight of 448.49 g/mol. Its IUPAC name is 4-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol
PubChem CID117093607
Molecular FormulaC22H27F3N6O
Molecular Weight448.49 g/mol
Exact Mass448.22
IUPAC Name4-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol
SMILESCC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(NC3CCC(O)CC3)nc21
InChIInChI=1S/C22H27F3N6O/c1-13(2)31-12-27-18-19(26-11-14-4-3-5-15(10-14)22(23,24)25)29-21(30-20(18)31)28-16-6-8-17(32)9-7-16/h3-5,10,12-13,16-17,32H,6-9,11H2,1-2H3,(H2,26,28,29,30)
InChIKeyKOMAXSCJOTZZIF-UHFFFAOYSA-N
XLogP4.75
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol (CID 117093607) is 4-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol is CC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(NC3CCC(O)CC3)nc21.
What is the InChIKey of 4-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is KOMAXSCJOTZZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O/c1-13(2)31-12-27-18-19(26-11-14-4-3-5-15(10-14)22(23,24)25)29-21(30-20(18)31)28-16-6-8-17(32)9-7-16/h3-5,10,12-13,16-17,32H,6-9,11H2,1-2H3,(H2,26,28,29,30).
What are the key properties of 4-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol?
4-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 448.49 g/mol, XLogP of 4.75, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 117093607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).