9-cyclohexyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

C28H26F3N7 — CID 117091931

IUPAC9-cyclohexyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESFC(F)(F)c1cccc(CNc2nc(Nc3ccc4ncccc4c3)nc3c2ncn3C2CCCCC2)c1
InChIInChI=1S/C28H26F3N7/c29-28(30,31)20-8-4-6-18(14-20)16-33-25-24-26(38(17-34-24)22-9-2-1-3-10-22)37-27(36-25)35-21-11-12-23-19(15-21)7-5-13-32-23/h4-8,11-15,17,22H,1-3,9-10,16H2,(H2,33,35,36,37)
InChIKeySGCIVOVAFNRJDO-UHFFFAOYSA-N
MW517.56 g/mol
LogP7.25
Rot. Bonds6

About 9-cyclohexyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

9-cyclohexyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (PubChem CID 117091931) has the molecular formula C28H26F3N7 and a molecular weight of 517.56 g/mol. Its IUPAC name is 9-cyclohexyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.

Molecular Properties

Compound Name9-cyclohexyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
PubChem CID117091931
Molecular FormulaC28H26F3N7
Molecular Weight517.56 g/mol
Exact Mass517.22
IUPAC Name9-cyclohexyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESFC(F)(F)c1cccc(CNc2nc(Nc3ccc4ncccc4c3)nc3c2ncn3C2CCCCC2)c1
InChIInChI=1S/C28H26F3N7/c29-28(30,31)20-8-4-6-18(14-20)16-33-25-24-26(38(17-34-24)22-9-2-1-3-10-22)37-27(36-25)35-21-11-12-23-19(15-21)7-5-13-32-23/h4-8,11-15,17,22H,1-3,9-10,16H2,(H2,33,35,36,37)
InChIKeySGCIVOVAFNRJDO-UHFFFAOYSA-N
XLogP7.25
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.56
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 9-cyclohexyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine with MolForge

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Related Compounds

9-phenyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117086378
4-[[9-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol
CID 117089373
1-[3-[[9-cyclohexyl-2-(quinolin-6-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117082308
6-N-benzyl-9-cyclohexyl-2-N-pyrazin-2-ylpurine-2,6-diamine
CID 117093752
9-cyclohexyl-2-N-(4-imidazol-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 117089131
9-propan-2-yl-6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-ylpurine-2,6-diamine
CID 117084811
9-propan-2-yl-2-N-pyridin-4-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117085414
9-cyclohexyl-6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
CID 117081345
6-N-benzyl-2-N-cyclohexyl-9-cyclopentylpurine-2,6-diamine
CID 59552324
2-N-isoquinolin-1-yl-9-phenyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117089309
6-N-cyclopropyl-9-phenyl-2-N-quinolin-6-ylpurine-2,6-diamine
CID 117080182
N-benzyl-9-cyclopentyl-2-fluoropurin-6-amine
CID 118671240

Frequently Asked Questions

What is the IUPAC name of 9-cyclohexyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The IUPAC name of 9-cyclohexyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (CID 117091931) is 9-cyclohexyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.
What is the SMILES notation for 9-cyclohexyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The canonical SMILES for 9-cyclohexyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is FC(F)(F)c1cccc(CNc2nc(Nc3ccc4ncccc4c3)nc3c2ncn3C2CCCCC2)c1.
What is the InChIKey of 9-cyclohexyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The InChIKey is SGCIVOVAFNRJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7/c29-28(30,31)20-8-4-6-18(14-20)16-33-25-24-26(38(17-34-24)22-9-2-1-3-10-22)37-27(36-25)35-21-11-12-23-19(15-21)7-5-13-32-23/h4-8,11-15,17,22H,1-3,9-10,16H2,(H2,33,35,36,37).
What are the key properties of 9-cyclohexyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
9-cyclohexyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine has a molecular weight of 517.56 g/mol, XLogP of 7.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is sourced from PubChem (CID 117091931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).