8-(2-chlorophenyl)-9-(4-chlorophenyl)-N-[[4-(2-methylsulfonylethyl)cyclohexyl]methyl]purin-6-amine

C27H29Cl2N5O2S — CID 159341706

IUPAC8-(2-chlorophenyl)-9-(4-chlorophenyl)-N-[[4-(2-methylsulfonylethyl)cyclohexyl]methyl]purin-6-amine
SMILESCS(=O)(=O)CCC1CCC(CNc2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H29Cl2N5O2S/c1-37(35,36)15-14-18-6-8-19(9-7-18)16-30-25-24-27(32-17-31-25)34(21-12-10-20(28)11-13-21)26(33-24)22-4-2-3-5-23(22)29/h2-5,10-13,17-19H,6-9,14-16H2,1H3,(H,30,31,32)
InChIKeyBQYFWNONQFAXIP-UHFFFAOYSA-N
MW558.54 g/mol
LogP6.44
Rot. Bonds8

About 8-(2-chlorophenyl)-9-(4-chlorophenyl)-N-[[4-(2-methylsulfonylethyl)cyclohexyl]methyl]purin-6-amine

8-(2-chlorophenyl)-9-(4-chlorophenyl)-N-[[4-(2-methylsulfonylethyl)cyclohexyl]methyl]purin-6-amine (PubChem CID 159341706) has the molecular formula C27H29Cl2N5O2S and a molecular weight of 558.54 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-9-(4-chlorophenyl)-N-[[4-(2-methylsulfonylethyl)cyclohexyl]methyl]purin-6-amine.

Molecular Properties

Compound Name8-(2-chlorophenyl)-9-(4-chlorophenyl)-N-[[4-(2-methylsulfonylethyl)cyclohexyl]methyl]purin-6-amine
PubChem CID159341706
Molecular FormulaC27H29Cl2N5O2S
Molecular Weight558.54 g/mol
Exact Mass557.14
IUPAC Name8-(2-chlorophenyl)-9-(4-chlorophenyl)-N-[[4-(2-methylsulfonylethyl)cyclohexyl]methyl]purin-6-amine
SMILESCS(=O)(=O)CCC1CCC(CNc2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H29Cl2N5O2S/c1-37(35,36)15-14-18-6-8-19(9-7-18)16-30-25-24-27(32-17-31-25)34(21-12-10-20(28)11-13-21)26(33-24)22-4-2-3-5-23(22)29/h2-5,10-13,17-19H,6-9,14-16H2,1H3,(H,30,31,32)
InChIKeyBQYFWNONQFAXIP-UHFFFAOYSA-N
XLogP6.44
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.54
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-[[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]methyl]cyclohexyl]methyl]methanesulfonamide
CID 71714623
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 8-(2-chlorophenyl)-9-(4-chlorophenyl)-N-[[4-(2-methylsulfonylethyl)cyclohexyl]methyl]purin-6-amine?
The IUPAC name of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-N-[[4-(2-methylsulfonylethyl)cyclohexyl]methyl]purin-6-amine (CID 159341706) is 8-(2-chlorophenyl)-9-(4-chlorophenyl)-N-[[4-(2-methylsulfonylethyl)cyclohexyl]methyl]purin-6-amine.
What is the SMILES notation for 8-(2-chlorophenyl)-9-(4-chlorophenyl)-N-[[4-(2-methylsulfonylethyl)cyclohexyl]methyl]purin-6-amine?
The canonical SMILES for 8-(2-chlorophenyl)-9-(4-chlorophenyl)-N-[[4-(2-methylsulfonylethyl)cyclohexyl]methyl]purin-6-amine is CS(=O)(=O)CCC1CCC(CNc2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-N-[[4-(2-methylsulfonylethyl)cyclohexyl]methyl]purin-6-amine?
The InChIKey is BQYFWNONQFAXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N5O2S/c1-37(35,36)15-14-18-6-8-19(9-7-18)16-30-25-24-27(32-17-31-25)34(21-12-10-20(28)11-13-21)26(33-24)22-4-2-3-5-23(22)29/h2-5,10-13,17-19H,6-9,14-16H2,1H3,(H,30,31,32).
What are the key properties of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-N-[[4-(2-methylsulfonylethyl)cyclohexyl]methyl]purin-6-amine?
8-(2-chlorophenyl)-9-(4-chlorophenyl)-N-[[4-(2-methylsulfonylethyl)cyclohexyl]methyl]purin-6-amine has a molecular weight of 558.54 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorophenyl)-9-(4-chlorophenyl)-N-[[4-(2-methylsulfonylethyl)cyclohexyl]methyl]purin-6-amine is sourced from PubChem (CID 159341706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).