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

C25H33FN6O — CID 145413204

IUPAC8-N-[4-(fluoromethyl)phenyl]-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine
SMILESCC1CCC(n2c(Nc3ccc(CF)cc3)nc3cnc(NC4(C)CCOCC4)nc32)CC1
InChIInChI=1S/C25H33FN6O/c1-17-3-9-20(10-4-17)32-22-21(29-24(32)28-19-7-5-18(15-26)6-8-19)16-27-23(30-22)31-25(2)11-13-33-14-12-25/h5-8,16-17,20H,3-4,9-15H2,1-2H3,(H,28,29)(H,27,30,31)
InChIKeyIHPHZJUFSKZQHK-UHFFFAOYSA-N
MW452.58 g/mol
LogP5.77
Rot. Bonds6

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

8-N-[4-(fluoromethyl)phenyl]-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine (PubChem CID 145413204) has the molecular formula C25H33FN6O and a molecular weight of 452.58 g/mol. Its IUPAC name is 8-N-[4-(fluoromethyl)phenyl]-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine.

Molecular Properties

Compound Name8-N-[4-(fluoromethyl)phenyl]-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine
PubChem CID145413204
Molecular FormulaC25H33FN6O
Molecular Weight452.58 g/mol
Exact Mass452.27
IUPAC Name8-N-[4-(fluoromethyl)phenyl]-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine
SMILESCC1CCC(n2c(Nc3ccc(CF)cc3)nc3cnc(NC4(C)CCOCC4)nc32)CC1
InChIInChI=1S/C25H33FN6O/c1-17-3-9-20(10-4-17)32-22-21(29-24(32)28-19-7-5-18(15-26)6-8-19)16-27-23(30-22)31-25(2)11-13-33-14-12-25/h5-8,16-17,20H,3-4,9-15H2,1-2H3,(H,28,29)(H,27,30,31)
InChIKeyIHPHZJUFSKZQHK-UHFFFAOYSA-N
XLogP5.77
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-N-[4-(fluoromethyl)phenyl]-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine with MolForge

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Related Compounds

8-N-(3-chloro-5-fluorophenyl)-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine
CID 139513808
9-cyclohexyl-2-N-(4-methyloxan-4-yl)-8-N-[4-(trifluoromethoxy)phenyl]purine-2,8-diamine
CID 175751782
9-[4-(aminomethyl)cyclohexyl]-8-N-[2-fluoro-3-(trifluoromethyl)cyclohexyl]-2-N-(4-methyloxan-4-yl)purine-2,8-diamine
CID 162606831
4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxylic acid
CID 121254222
4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254567
ethane;9-(oxan-4-yl)-2-N-phenyl-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine
CID 168982679
9-(4-aminocyclohexyl)-N-(3-chlorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine
CID 147080526
9-[4-(aminomethyl)cyclohexyl]-N-(2,3-difluorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine
CID 158399088
8-N-(3-chlorophenyl)-2-N-(4-methyloxan-4-yl)-9-(4-methylphenyl)purine-2,8-diamine
CID 145413166
4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]phenol
CID 59383919
ethyl 1-methyl-4-[2-(oxan-4-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxylate
CID 126569389
N-[4-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]methanesulfinamide
CID 143262171

Frequently Asked Questions

What is the IUPAC name of 8-N-[4-(fluoromethyl)phenyl]-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine?
The IUPAC name of 8-N-[4-(fluoromethyl)phenyl]-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine (CID 145413204) is 8-N-[4-(fluoromethyl)phenyl]-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine.
What is the SMILES notation for 8-N-[4-(fluoromethyl)phenyl]-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine?
The canonical SMILES for 8-N-[4-(fluoromethyl)phenyl]-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine is CC1CCC(n2c(Nc3ccc(CF)cc3)nc3cnc(NC4(C)CCOCC4)nc32)CC1.
What is the InChIKey of 8-N-[4-(fluoromethyl)phenyl]-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine?
The InChIKey is IHPHZJUFSKZQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN6O/c1-17-3-9-20(10-4-17)32-22-21(29-24(32)28-19-7-5-18(15-26)6-8-19)16-27-23(30-22)31-25(2)11-13-33-14-12-25/h5-8,16-17,20H,3-4,9-15H2,1-2H3,(H,28,29)(H,27,30,31).
What are the key properties of 8-N-[4-(fluoromethyl)phenyl]-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine?
8-N-[4-(fluoromethyl)phenyl]-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine has a molecular weight of 452.58 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[4-(fluoromethyl)phenyl]-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine is sourced from PubChem (CID 145413204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).