9-[4-(aminomethyl)cyclohexyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(4-methyloxan-4-yl)methyl]purin-8-amine

C26H32F4N6O — CID 159076407

IUPAC9-[4-(aminomethyl)cyclohexyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(4-methyloxan-4-yl)methyl]purin-8-amine
SMILESCC1(Cc2ncc3nc(Nc4cc(C(F)(F)F)ccc4F)n(C4CCC(CN)CC4)c3n2)CCOCC1
InChIInChI=1S/C26H32F4N6O/c1-25(8-10-37-11-9-25)13-22-32-15-21-23(35-22)36(18-5-2-16(14-31)3-6-18)24(34-21)33-20-12-17(26(28,29)30)4-7-19(20)27/h4,7,12,15-16,18H,2-3,5-6,8-11,13-14,31H2,1H3,(H,33,34)
InChIKeyKAHPJJRWERKIFN-UHFFFAOYSA-N
MW520.58 g/mol
LogP5.78
Rot. Bonds6

About 9-[4-(aminomethyl)cyclohexyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(4-methyloxan-4-yl)methyl]purin-8-amine

9-[4-(aminomethyl)cyclohexyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(4-methyloxan-4-yl)methyl]purin-8-amine (PubChem CID 159076407) has the molecular formula C26H32F4N6O and a molecular weight of 520.58 g/mol. Its IUPAC name is 9-[4-(aminomethyl)cyclohexyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(4-methyloxan-4-yl)methyl]purin-8-amine.

Molecular Properties

Compound Name9-[4-(aminomethyl)cyclohexyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(4-methyloxan-4-yl)methyl]purin-8-amine
PubChem CID159076407
Molecular FormulaC26H32F4N6O
Molecular Weight520.58 g/mol
Exact Mass520.26
IUPAC Name9-[4-(aminomethyl)cyclohexyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(4-methyloxan-4-yl)methyl]purin-8-amine
SMILESCC1(Cc2ncc3nc(Nc4cc(C(F)(F)F)ccc4F)n(C4CCC(CN)CC4)c3n2)CCOCC1
InChIInChI=1S/C26H32F4N6O/c1-25(8-10-37-11-9-25)13-22-32-15-21-23(35-22)36(18-5-2-16(14-31)3-6-18)24(34-21)33-20-12-17(26(28,29)30)4-7-19(20)27/h4,7,12,15-16,18H,2-3,5-6,8-11,13-14,31H2,1H3,(H,33,34)
InChIKeyKAHPJJRWERKIFN-UHFFFAOYSA-N
XLogP5.78
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 9-[4-(aminomethyl)cyclohexyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(4-methyloxan-4-yl)methyl]purin-8-amine with MolForge

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Related Compounds

9-[4-(aminomethyl)cyclohexyl]-N-(2,3-difluorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine
CID 158399088
9-(4-aminocyclohexyl)-N-(3-chlorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine
CID 147080526
2-[(4-aminocyclohexyl)methyl]-N-(2-fluorophenyl)-9-(oxan-4-yl)purin-8-amine
CID 148812916
9-[4-(aminomethyl)cyclohexyl]-8-N-[2-fluoro-3-(trifluoromethyl)cyclohexyl]-2-N-(4-methyloxan-4-yl)purine-2,8-diamine
CID 162606831
2-(cyclobutylmethyl)-9-cyclopentyl-N-(2-fluorophenyl)purin-8-amine
CID 162191161
4-[2-[(3-chlorophenyl)methyl]-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol
CID 159065694
N-(2-fluorophenyl)-2-(methylideneamino)-9-(oxan-4-yl)purin-8-amine
CID 123330394
8-N-(3-chloro-5-fluorophenyl)-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine
CID 139513808
8-N-[4-(fluoromethyl)phenyl]-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine
CID 145413204
2-cyclopropyl-1-[4-[2-(2-methylpropyl)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]ethanone
CID 158633382
[4-[8-(2,4-difluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone
CID 146784670
9-cyclohexyl-2-N-(4-methyloxan-4-yl)-8-N-[4-(trifluoromethoxy)phenyl]purine-2,8-diamine
CID 175751782

Frequently Asked Questions

What is the IUPAC name of 9-[4-(aminomethyl)cyclohexyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(4-methyloxan-4-yl)methyl]purin-8-amine?
The IUPAC name of 9-[4-(aminomethyl)cyclohexyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(4-methyloxan-4-yl)methyl]purin-8-amine (CID 159076407) is 9-[4-(aminomethyl)cyclohexyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(4-methyloxan-4-yl)methyl]purin-8-amine.
What is the SMILES notation for 9-[4-(aminomethyl)cyclohexyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(4-methyloxan-4-yl)methyl]purin-8-amine?
The canonical SMILES for 9-[4-(aminomethyl)cyclohexyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(4-methyloxan-4-yl)methyl]purin-8-amine is CC1(Cc2ncc3nc(Nc4cc(C(F)(F)F)ccc4F)n(C4CCC(CN)CC4)c3n2)CCOCC1.
What is the InChIKey of 9-[4-(aminomethyl)cyclohexyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(4-methyloxan-4-yl)methyl]purin-8-amine?
The InChIKey is KAHPJJRWERKIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F4N6O/c1-25(8-10-37-11-9-25)13-22-32-15-21-23(35-22)36(18-5-2-16(14-31)3-6-18)24(34-21)33-20-12-17(26(28,29)30)4-7-19(20)27/h4,7,12,15-16,18H,2-3,5-6,8-11,13-14,31H2,1H3,(H,33,34).
What are the key properties of 9-[4-(aminomethyl)cyclohexyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(4-methyloxan-4-yl)methyl]purin-8-amine?
9-[4-(aminomethyl)cyclohexyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(4-methyloxan-4-yl)methyl]purin-8-amine has a molecular weight of 520.58 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(aminomethyl)cyclohexyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(4-methyloxan-4-yl)methyl]purin-8-amine is sourced from PubChem (CID 159076407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).