N-[[4-[[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]methyl]cyclohexyl]methyl]methanesulfonamide

C26H28Cl2N6O2S — CID 71714623

IUPACN-[[4-[[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]methyl]cyclohexyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCC(CNc2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H28Cl2N6O2S/c1-37(35,36)32-15-18-8-6-17(7-9-18)14-29-24-23-26(31-16-30-24)34(20-12-10-19(27)11-13-20)25(33-23)21-4-2-3-5-22(21)28/h2-5,10-13,16-18,32H,6-9,14-15H2,1H3,(H,29,30,31)
InChIKeyYBDBPVNGDPRTNK-UHFFFAOYSA-N
MW559.52 g/mol
LogP5.56
Rot. Bonds8

About N-[[4-[[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]methyl]cyclohexyl]methyl]methanesulfonamide

N-[[4-[[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]methyl]cyclohexyl]methyl]methanesulfonamide (PubChem CID 71714623) has the molecular formula C26H28Cl2N6O2S and a molecular weight of 559.52 g/mol. Its IUPAC name is N-[[4-[[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]methyl]cyclohexyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-[[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]methyl]cyclohexyl]methyl]methanesulfonamide
PubChem CID71714623
Molecular FormulaC26H28Cl2N6O2S
Molecular Weight559.52 g/mol
Exact Mass558.14
IUPAC NameN-[[4-[[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]methyl]cyclohexyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCC(CNc2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H28Cl2N6O2S/c1-37(35,36)32-15-18-8-6-17(7-9-18)14-29-24-23-26(31-16-30-24)34(20-12-10-19(27)11-13-20)25(33-23)21-4-2-3-5-22(21)28/h2-5,10-13,16-18,32H,6-9,14-15H2,1H3,(H,29,30,31)
InChIKeyYBDBPVNGDPRTNK-UHFFFAOYSA-N
XLogP5.56
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.52
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

8-(2-chlorophenyl)-9-(4-chlorophenyl)-N-[[4-(2-methylsulfonylethyl)cyclohexyl]methyl]purin-6-amine
CID 159341706
1-[4-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone
CID 71714625
(3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]-N-ethylpiperidine-1-carboxamide
CID 71459198
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
CID 72713633
ethyl 2-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]acetate
CID 154648289
8-(2-chlorophenyl)-9-(4-chlorophenyl)-N-cyclohexylpurin-6-amine;bis(8-(2-chlorophenyl)-9-(4-chlorophenyl)-N-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-3-yl]purin-6-amine);8-(2-chlorophenyl)-9-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)purin-6-amine;1-[4-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone
CID 160529459
6-(4-butylsulfonylpiperazin-1-yl)-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine
CID 135156241
4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-cyclopentylpiperazine-1-carboxamide
CID 135156347
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]benzamide
CID 71455551
cyclobutyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate
CID 155565779
methyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate
CID 58721700
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[(4-fluorophenyl)methyl]-N-methylpiperidin-4-amine
CID 135164615

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]methyl]cyclohexyl]methyl]methanesulfonamide?
The IUPAC name of N-[[4-[[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]methyl]cyclohexyl]methyl]methanesulfonamide (CID 71714623) is N-[[4-[[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]methyl]cyclohexyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[4-[[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]methyl]cyclohexyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[4-[[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]methyl]cyclohexyl]methyl]methanesulfonamide is CS(=O)(=O)NCC1CCC(CNc2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[[4-[[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]methyl]cyclohexyl]methyl]methanesulfonamide?
The InChIKey is YBDBPVNGDPRTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N6O2S/c1-37(35,36)32-15-18-8-6-17(7-9-18)14-29-24-23-26(31-16-30-24)34(20-12-10-19(27)11-13-20)25(33-23)21-4-2-3-5-22(21)28/h2-5,10-13,16-18,32H,6-9,14-15H2,1H3,(H,29,30,31).
What are the key properties of N-[[4-[[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]methyl]cyclohexyl]methyl]methanesulfonamide?
N-[[4-[[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]methyl]cyclohexyl]methyl]methanesulfonamide has a molecular weight of 559.52 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]methyl]cyclohexyl]methyl]methanesulfonamide is sourced from PubChem (CID 71714623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).