9-[4-(aminomethyl)cyclohexyl]-N-(2,3-difluorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine

C25H32F2N6O — CID 158399088

IUPAC9-[4-(aminomethyl)cyclohexyl]-N-(2,3-difluorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine
SMILESCC1(Cc2ncc3nc(Nc4cccc(F)c4F)n(C4CCC(CN)CC4)c3n2)CCOCC1
InChIInChI=1S/C25H32F2N6O/c1-25(9-11-34-12-10-25)13-21-29-15-20-23(32-21)33(17-7-5-16(14-28)6-8-17)24(31-20)30-19-4-2-3-18(26)22(19)27/h2-4,15-17H,5-14,28H2,1H3,(H,30,31)
InChIKeyGXWOHMOJLJROKH-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.90
Rot. Bonds6

About 9-[4-(aminomethyl)cyclohexyl]-N-(2,3-difluorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine

9-[4-(aminomethyl)cyclohexyl]-N-(2,3-difluorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine (PubChem CID 158399088) has the molecular formula C25H32F2N6O and a molecular weight of 470.57 g/mol. Its IUPAC name is 9-[4-(aminomethyl)cyclohexyl]-N-(2,3-difluorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine.

Molecular Properties

Compound Name9-[4-(aminomethyl)cyclohexyl]-N-(2,3-difluorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine
PubChem CID158399088
Molecular FormulaC25H32F2N6O
Molecular Weight470.57 g/mol
Exact Mass470.26
IUPAC Name9-[4-(aminomethyl)cyclohexyl]-N-(2,3-difluorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine
SMILESCC1(Cc2ncc3nc(Nc4cccc(F)c4F)n(C4CCC(CN)CC4)c3n2)CCOCC1
InChIInChI=1S/C25H32F2N6O/c1-25(9-11-34-12-10-25)13-21-29-15-20-23(32-21)33(17-7-5-16(14-28)6-8-17)24(31-20)30-19-4-2-3-18(26)22(19)27/h2-4,15-17H,5-14,28H2,1H3,(H,30,31)
InChIKeyGXWOHMOJLJROKH-UHFFFAOYSA-N
XLogP4.90
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 9-[4-(aminomethyl)cyclohexyl]-N-(2,3-difluorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine with MolForge

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Related Compounds

9-[4-(aminomethyl)cyclohexyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(4-methyloxan-4-yl)methyl]purin-8-amine
CID 159076407
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
4-[8-(2,3-difluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254300
2-(cyclobutylmethyl)-9-cyclopentyl-N-(2-fluorophenyl)purin-8-amine
CID 162191161
4-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol
CID 157086612
9-[4-(aminomethyl)cyclohexyl]-8-N-[2-fluoro-3-(trifluoromethyl)cyclohexyl]-2-N-(4-methyloxan-4-yl)purine-2,8-diamine
CID 162606831
N-(2-fluorophenyl)-2-(methylideneamino)-9-(oxan-4-yl)purin-8-amine
CID 123330394
8-N-[4-(fluoromethyl)phenyl]-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine
CID 145413204
4-[2-[(3-chlorophenyl)methyl]-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol
CID 159065694
N-[4-[8-(2-fluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexyl]methanesulfonamide
CID 159963973
4-[8-(2,6-difluoroanilino)-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121254181

Frequently Asked Questions

What is the IUPAC name of 9-[4-(aminomethyl)cyclohexyl]-N-(2,3-difluorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine?
The IUPAC name of 9-[4-(aminomethyl)cyclohexyl]-N-(2,3-difluorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine (CID 158399088) is 9-[4-(aminomethyl)cyclohexyl]-N-(2,3-difluorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine.
What is the SMILES notation for 9-[4-(aminomethyl)cyclohexyl]-N-(2,3-difluorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine?
The canonical SMILES for 9-[4-(aminomethyl)cyclohexyl]-N-(2,3-difluorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine is CC1(Cc2ncc3nc(Nc4cccc(F)c4F)n(C4CCC(CN)CC4)c3n2)CCOCC1.
What is the InChIKey of 9-[4-(aminomethyl)cyclohexyl]-N-(2,3-difluorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine?
The InChIKey is GXWOHMOJLJROKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N6O/c1-25(9-11-34-12-10-25)13-21-29-15-20-23(32-21)33(17-7-5-16(14-28)6-8-17)24(31-20)30-19-4-2-3-18(26)22(19)27/h2-4,15-17H,5-14,28H2,1H3,(H,30,31).
What are the key properties of 9-[4-(aminomethyl)cyclohexyl]-N-(2,3-difluorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine?
9-[4-(aminomethyl)cyclohexyl]-N-(2,3-difluorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine has a molecular weight of 470.57 g/mol, XLogP of 4.90, 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-(2,3-difluorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine is sourced from PubChem (CID 158399088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).