9-cyclohexyl-2-N-(4-methyloxan-4-yl)-8-N-[4-(trifluoromethoxy)phenyl]purine-2,8-diamine

C24H29F3N6O2 — CID 175751782

IUPAC9-cyclohexyl-2-N-(4-methyloxan-4-yl)-8-N-[4-(trifluoromethoxy)phenyl]purine-2,8-diamine
SMILESCC1(Nc2ncc3nc(Nc4ccc(OC(F)(F)F)cc4)n(C4CCCCC4)c3n2)CCOCC1
InChIInChI=1S/C24H29F3N6O2/c1-23(11-13-34-14-12-23)32-21-28-15-19-20(31-21)33(17-5-3-2-4-6-17)22(30-19)29-16-7-9-18(10-8-16)35-24(25,26)27/h7-10,15,17H,2-6,11-14H2,1H3,(H,29,30)(H,28,31,32)
InChIKeyUKNYDSAEXFPHCI-UHFFFAOYSA-N
MW490.53 g/mol
LogP5.95
Rot. Bonds6

About 9-cyclohexyl-2-N-(4-methyloxan-4-yl)-8-N-[4-(trifluoromethoxy)phenyl]purine-2,8-diamine

9-cyclohexyl-2-N-(4-methyloxan-4-yl)-8-N-[4-(trifluoromethoxy)phenyl]purine-2,8-diamine (PubChem CID 175751782) has the molecular formula C24H29F3N6O2 and a molecular weight of 490.53 g/mol. Its IUPAC name is 9-cyclohexyl-2-N-(4-methyloxan-4-yl)-8-N-[4-(trifluoromethoxy)phenyl]purine-2,8-diamine.

Molecular Properties

Compound Name9-cyclohexyl-2-N-(4-methyloxan-4-yl)-8-N-[4-(trifluoromethoxy)phenyl]purine-2,8-diamine
PubChem CID175751782
Molecular FormulaC24H29F3N6O2
Molecular Weight490.53 g/mol
Exact Mass490.23
IUPAC Name9-cyclohexyl-2-N-(4-methyloxan-4-yl)-8-N-[4-(trifluoromethoxy)phenyl]purine-2,8-diamine
SMILESCC1(Nc2ncc3nc(Nc4ccc(OC(F)(F)F)cc4)n(C4CCCCC4)c3n2)CCOCC1
InChIInChI=1S/C24H29F3N6O2/c1-23(11-13-34-14-12-23)32-21-28-15-19-20(31-21)33(17-5-3-2-4-6-17)22(30-19)29-16-7-9-18(10-8-16)35-24(25,26)27/h7-10,15,17H,2-6,11-14H2,1H3,(H,29,30)(H,28,31,32)
InChIKeyUKNYDSAEXFPHCI-UHFFFAOYSA-N
XLogP5.95
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.53
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

8-N-[4-(fluoromethyl)phenyl]-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine
CID 145413204
8-N-(3-chloro-5-fluorophenyl)-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine
CID 139513808
9-[4-(aminomethyl)cyclohexyl]-8-N-[2-fluoro-3-(trifluoromethyl)cyclohexyl]-2-N-(4-methyloxan-4-yl)purine-2,8-diamine
CID 162606831
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-fluorophenyl)purine-2,8-diamine;methane
CID 159515846
ethane;9-(oxan-4-yl)-2-N-phenyl-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine
CID 168982679
8-N-(3-chlorophenyl)-2-N-(4-methyloxan-4-yl)-9-(4-methylphenyl)purine-2,8-diamine
CID 145413166
1-[(1S,3R)-3-methylcyclohexyl]-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine
CID 118311083
4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxylic acid
CID 121254222
1-cyclohexyl-3-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]urea
CID 118318539
4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254567
4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]phenol
CID 59383919
3-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid
CID 123745051

Frequently Asked Questions

What is the IUPAC name of 9-cyclohexyl-2-N-(4-methyloxan-4-yl)-8-N-[4-(trifluoromethoxy)phenyl]purine-2,8-diamine?
The IUPAC name of 9-cyclohexyl-2-N-(4-methyloxan-4-yl)-8-N-[4-(trifluoromethoxy)phenyl]purine-2,8-diamine (CID 175751782) is 9-cyclohexyl-2-N-(4-methyloxan-4-yl)-8-N-[4-(trifluoromethoxy)phenyl]purine-2,8-diamine.
What is the SMILES notation for 9-cyclohexyl-2-N-(4-methyloxan-4-yl)-8-N-[4-(trifluoromethoxy)phenyl]purine-2,8-diamine?
The canonical SMILES for 9-cyclohexyl-2-N-(4-methyloxan-4-yl)-8-N-[4-(trifluoromethoxy)phenyl]purine-2,8-diamine is CC1(Nc2ncc3nc(Nc4ccc(OC(F)(F)F)cc4)n(C4CCCCC4)c3n2)CCOCC1.
What is the InChIKey of 9-cyclohexyl-2-N-(4-methyloxan-4-yl)-8-N-[4-(trifluoromethoxy)phenyl]purine-2,8-diamine?
The InChIKey is UKNYDSAEXFPHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O2/c1-23(11-13-34-14-12-23)32-21-28-15-19-20(31-21)33(17-5-3-2-4-6-17)22(30-19)29-16-7-9-18(10-8-16)35-24(25,26)27/h7-10,15,17H,2-6,11-14H2,1H3,(H,29,30)(H,28,31,32).
What are the key properties of 9-cyclohexyl-2-N-(4-methyloxan-4-yl)-8-N-[4-(trifluoromethoxy)phenyl]purine-2,8-diamine?
9-cyclohexyl-2-N-(4-methyloxan-4-yl)-8-N-[4-(trifluoromethoxy)phenyl]purine-2,8-diamine has a molecular weight of 490.53 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexyl-2-N-(4-methyloxan-4-yl)-8-N-[4-(trifluoromethoxy)phenyl]purine-2,8-diamine is sourced from PubChem (CID 175751782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).