9-[4-(aminomethyl)cyclohexyl]-8-N-[2-fluoro-3-(trifluoromethyl)cyclohexyl]-2-N-(4-methyloxan-4-yl)purine-2,8-diamine

C25H37F4N7O — CID 162606831

IUPAC9-[4-(aminomethyl)cyclohexyl]-8-N-[2-fluoro-3-(trifluoromethyl)cyclohexyl]-2-N-(4-methyloxan-4-yl)purine-2,8-diamine
SMILESCC1(Nc2ncc3nc(NC4CCCC(C(F)(F)F)C4F)n(C4CCC(CN)CC4)c3n2)CCOCC1
InChIInChI=1S/C25H37F4N7O/c1-24(9-11-37-12-10-24)35-22-31-14-19-21(34-22)36(16-7-5-15(13-30)6-8-16)23(33-19)32-18-4-2-3-17(20(18)26)25(27,28)29/h14-18,20H,2-13,30H2,1H3,(H,32,33)(H,31,34,35)
InChIKeyPSPWCWJRRSJUEH-UHFFFAOYSA-N
MW527.61 g/mol
LogP4.98
Rot. Bonds6

About 9-[4-(aminomethyl)cyclohexyl]-8-N-[2-fluoro-3-(trifluoromethyl)cyclohexyl]-2-N-(4-methyloxan-4-yl)purine-2,8-diamine

9-[4-(aminomethyl)cyclohexyl]-8-N-[2-fluoro-3-(trifluoromethyl)cyclohexyl]-2-N-(4-methyloxan-4-yl)purine-2,8-diamine (PubChem CID 162606831) has the molecular formula C25H37F4N7O and a molecular weight of 527.61 g/mol. Its IUPAC name is 9-[4-(aminomethyl)cyclohexyl]-8-N-[2-fluoro-3-(trifluoromethyl)cyclohexyl]-2-N-(4-methyloxan-4-yl)purine-2,8-diamine.

Molecular Properties

Compound Name9-[4-(aminomethyl)cyclohexyl]-8-N-[2-fluoro-3-(trifluoromethyl)cyclohexyl]-2-N-(4-methyloxan-4-yl)purine-2,8-diamine
PubChem CID162606831
Molecular FormulaC25H37F4N7O
Molecular Weight527.61 g/mol
Exact Mass527.30
IUPAC Name9-[4-(aminomethyl)cyclohexyl]-8-N-[2-fluoro-3-(trifluoromethyl)cyclohexyl]-2-N-(4-methyloxan-4-yl)purine-2,8-diamine
SMILESCC1(Nc2ncc3nc(NC4CCCC(C(F)(F)F)C4F)n(C4CCC(CN)CC4)c3n2)CCOCC1
InChIInChI=1S/C25H37F4N7O/c1-24(9-11-37-12-10-24)35-22-31-14-19-21(34-22)36(16-7-5-15(13-30)6-8-16)23(33-19)32-18-4-2-3-17(20(18)26)25(27,28)29/h14-18,20H,2-13,30H2,1H3,(H,32,33)(H,31,34,35)
InChIKeyPSPWCWJRRSJUEH-UHFFFAOYSA-N
XLogP4.98
TPSA102.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.61
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

9-cyclohexyl-2-N-(4-methyloxan-4-yl)-8-N-[4-(trifluoromethoxy)phenyl]purine-2,8-diamine
CID 175751782
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]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(4-methyloxan-4-yl)methyl]purin-8-amine
CID 159076407
9-[4-(aminomethyl)cyclohexyl]-N-(2,3-difluorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine
CID 158399088
4-[8-(2,6-difluoroanilino)-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121254181
4-[(3-hydroxycyclohexyl)amino]-2-[(4-methyloxan-4-yl)amino]pyrimidine-5-carboxamide
CID 78044446
4-[2-[[(1S,2S)-2-hydroxycyclopentyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253246
ethyl 1-methyl-4-[2-(oxan-4-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxylate
CID 126569389
9-(3,5-dichlorophenyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine
CID 145413202
2-[4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(3S)-oxan-3-yl]amino]purin-9-yl]cyclohexyl]acetamide
CID 155021421
4-[2-(cyclobutylamino)-8-(2,6-dichloro-4-fluoroanilino)purin-9-yl]-1-methylcyclohexane-1-carboxamide
CID 121254570

Frequently Asked Questions

What is the IUPAC name of 9-[4-(aminomethyl)cyclohexyl]-8-N-[2-fluoro-3-(trifluoromethyl)cyclohexyl]-2-N-(4-methyloxan-4-yl)purine-2,8-diamine?
The IUPAC name of 9-[4-(aminomethyl)cyclohexyl]-8-N-[2-fluoro-3-(trifluoromethyl)cyclohexyl]-2-N-(4-methyloxan-4-yl)purine-2,8-diamine (CID 162606831) is 9-[4-(aminomethyl)cyclohexyl]-8-N-[2-fluoro-3-(trifluoromethyl)cyclohexyl]-2-N-(4-methyloxan-4-yl)purine-2,8-diamine.
What is the SMILES notation for 9-[4-(aminomethyl)cyclohexyl]-8-N-[2-fluoro-3-(trifluoromethyl)cyclohexyl]-2-N-(4-methyloxan-4-yl)purine-2,8-diamine?
The canonical SMILES for 9-[4-(aminomethyl)cyclohexyl]-8-N-[2-fluoro-3-(trifluoromethyl)cyclohexyl]-2-N-(4-methyloxan-4-yl)purine-2,8-diamine is CC1(Nc2ncc3nc(NC4CCCC(C(F)(F)F)C4F)n(C4CCC(CN)CC4)c3n2)CCOCC1.
What is the InChIKey of 9-[4-(aminomethyl)cyclohexyl]-8-N-[2-fluoro-3-(trifluoromethyl)cyclohexyl]-2-N-(4-methyloxan-4-yl)purine-2,8-diamine?
The InChIKey is PSPWCWJRRSJUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F4N7O/c1-24(9-11-37-12-10-24)35-22-31-14-19-21(34-22)36(16-7-5-15(13-30)6-8-16)23(33-19)32-18-4-2-3-17(20(18)26)25(27,28)29/h14-18,20H,2-13,30H2,1H3,(H,32,33)(H,31,34,35).
What are the key properties of 9-[4-(aminomethyl)cyclohexyl]-8-N-[2-fluoro-3-(trifluoromethyl)cyclohexyl]-2-N-(4-methyloxan-4-yl)purine-2,8-diamine?
9-[4-(aminomethyl)cyclohexyl]-8-N-[2-fluoro-3-(trifluoromethyl)cyclohexyl]-2-N-(4-methyloxan-4-yl)purine-2,8-diamine has a molecular weight of 527.61 g/mol, XLogP of 4.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(aminomethyl)cyclohexyl]-8-N-[2-fluoro-3-(trifluoromethyl)cyclohexyl]-2-N-(4-methyloxan-4-yl)purine-2,8-diamine is sourced from PubChem (CID 162606831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).