N-[4-[8-(2-fluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexyl]methanesulfonamide

C26H29FN6O3S — CID 159963973

IUPACN-[4-[8-(2-fluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexyl]methanesulfonamide
SMILESCOc1ccc(Cc2ncc3nc(Nc4ccccc4F)n(C4CCC(NS(C)(=O)=O)CC4)c3n2)cc1
InChIInChI=1S/C26H29FN6O3S/c1-36-20-13-7-17(8-14-20)15-24-28-16-23-25(31-24)33(19-11-9-18(10-12-19)32-37(2,34)35)26(30-23)29-22-6-4-3-5-21(22)27/h3-8,13-14,16,18-19,32H,9-12,15H2,1-2H3,(H,29,30)
InChIKeyODRMUUFMKJEJOY-UHFFFAOYSA-N
MW524.62 g/mol
LogP4.34
Rot. Bonds8

About N-[4-[8-(2-fluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexyl]methanesulfonamide

N-[4-[8-(2-fluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexyl]methanesulfonamide (PubChem CID 159963973) has the molecular formula C26H29FN6O3S and a molecular weight of 524.62 g/mol. Its IUPAC name is N-[4-[8-(2-fluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[8-(2-fluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexyl]methanesulfonamide
PubChem CID159963973
Molecular FormulaC26H29FN6O3S
Molecular Weight524.62 g/mol
Exact Mass524.20
IUPAC NameN-[4-[8-(2-fluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexyl]methanesulfonamide
SMILESCOc1ccc(Cc2ncc3nc(Nc4ccccc4F)n(C4CCC(NS(C)(=O)=O)CC4)c3n2)cc1
InChIInChI=1S/C26H29FN6O3S/c1-36-20-13-7-17(8-14-20)15-24-28-16-23-25(31-24)33(19-11-9-18(10-12-19)32-37(2,34)35)26(30-23)29-22-6-4-3-5-21(22)27/h3-8,13-14,16,18-19,32H,9-12,15H2,1-2H3,(H,29,30)
InChIKeyODRMUUFMKJEJOY-UHFFFAOYSA-N
XLogP4.34
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[8-(2-fluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexyl]methanesulfonamide with MolForge

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Related Compounds

4-[8-(2,4-difluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexane-1-carboxylic acid
CID 161365408
N-[4-[8-(2-fluoroanilino)-2-[[4-(methanesulfonamido)cyclohexyl]amino]purin-9-yl]cyclohexyl]acetamide;methane
CID 159789351
4-[2-[(3-chlorophenyl)methyl]-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol
CID 159065694
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
2-[(4-aminocyclohexyl)methyl]-N-(2-fluorophenyl)-9-(oxan-4-yl)purin-8-amine
CID 148812916
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-methylpropyl)purine-2,8-diamine;methane
CID 158512271
2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2-fluorophenyl)purine-2,8-diamine
CID 57392289
(4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one
CID 148888789
N-[4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanesulfonamide
CID 76572958
N-(2-fluorophenyl)-2-(methylideneamino)-9-(oxan-4-yl)purin-8-amine
CID 123330394
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-fluorophenyl)purine-2,8-diamine;methane
CID 159515846

Frequently Asked Questions

What is the IUPAC name of N-[4-[8-(2-fluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexyl]methanesulfonamide?
The IUPAC name of N-[4-[8-(2-fluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexyl]methanesulfonamide (CID 159963973) is N-[4-[8-(2-fluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[4-[8-(2-fluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexyl]methanesulfonamide?
The canonical SMILES for N-[4-[8-(2-fluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexyl]methanesulfonamide is COc1ccc(Cc2ncc3nc(Nc4ccccc4F)n(C4CCC(NS(C)(=O)=O)CC4)c3n2)cc1.
What is the InChIKey of N-[4-[8-(2-fluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexyl]methanesulfonamide?
The InChIKey is ODRMUUFMKJEJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O3S/c1-36-20-13-7-17(8-14-20)15-24-28-16-23-25(31-24)33(19-11-9-18(10-12-19)32-37(2,34)35)26(30-23)29-22-6-4-3-5-21(22)27/h3-8,13-14,16,18-19,32H,9-12,15H2,1-2H3,(H,29,30).
What are the key properties of N-[4-[8-(2-fluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexyl]methanesulfonamide?
N-[4-[8-(2-fluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexyl]methanesulfonamide has a molecular weight of 524.62 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[8-(2-fluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 159963973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).