N-[(2-chlorophenyl)methyl]-8-(4-methylsulfonylphenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine

C26H29ClN6O2S — CID 58155839

IUPACN-[(2-chlorophenyl)methyl]-8-(4-methylsulfonylphenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine
SMILESCS(=O)(=O)c1ccc(-c2nc3cnc(NCc4ccccc4Cl)nc3n2CCC2CCNCC2)cc1
InChIInChI=1S/C26H29ClN6O2S/c1-36(34,35)21-8-6-19(7-9-21)24-31-23-17-30-26(29-16-20-4-2-3-5-22(20)27)32-25(23)33(24)15-12-18-10-13-28-14-11-18/h2-9,17-18,28H,10-16H2,1H3,(H,29,30,32)
InChIKeyCSTLXFHCLHHPFR-UHFFFAOYSA-N
MW525.08 g/mol
LogP4.55
Rot. Bonds8

About N-[(2-chlorophenyl)methyl]-8-(4-methylsulfonylphenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine

N-[(2-chlorophenyl)methyl]-8-(4-methylsulfonylphenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine (PubChem CID 58155839) has the molecular formula C26H29ClN6O2S and a molecular weight of 525.08 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-8-(4-methylsulfonylphenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-8-(4-methylsulfonylphenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine
PubChem CID58155839
Molecular FormulaC26H29ClN6O2S
Molecular Weight525.08 g/mol
Exact Mass524.18
IUPAC NameN-[(2-chlorophenyl)methyl]-8-(4-methylsulfonylphenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine
SMILESCS(=O)(=O)c1ccc(-c2nc3cnc(NCc4ccccc4Cl)nc3n2CCC2CCNCC2)cc1
InChIInChI=1S/C26H29ClN6O2S/c1-36(34,35)21-8-6-19(7-9-21)24-31-23-17-30-26(29-16-20-4-2-3-5-22(20)27)32-25(23)33(24)15-12-18-10-13-28-14-11-18/h2-9,17-18,28H,10-16H2,1H3,(H,29,30,32)
InChIKeyCSTLXFHCLHHPFR-UHFFFAOYSA-N
XLogP4.55
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.08
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

8-(4-fluorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine
CID 58155510
N-[(2-chlorophenyl)methyl]-8-(2,3-difluorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine
CID 70794308
4-[2-[(2-chlorophenyl)methylamino]-9-(2-piperidin-4-ylethyl)purin-8-yl]-3-fluorobenzonitrile
CID 58155874
N-benzyl-8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine
CID 58155633
8-(2,6-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine
CID 70794263
8-(2,4-difluorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine
CID 70794269
N-[(2-chlorophenyl)methyl]-9-(2-cyclohexylethyl)-8-(2,3-difluorophenyl)purin-2-amine
CID 58155521
4-[[[8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-yl]amino]methyl]benzonitrile
CID 58155978
N-[(2-chlorophenyl)methyl]-9-(2-cyclohexylethyl)-8-(2,4-difluorophenyl)purin-2-amine
CID 58155702
8-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-9-(piperidin-4-ylmethyl)purin-2-amine
CID 58155600
8-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-3-ylethyl)purin-2-amine
CID 58155812
N-benzyl-8-(2,6-dichlorophenyl)-9-[[(3S)-pyrrolidin-3-yl]methyl]purin-2-amine
CID 58155715

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-8-(4-methylsulfonylphenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-8-(4-methylsulfonylphenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine (CID 58155839) is N-[(2-chlorophenyl)methyl]-8-(4-methylsulfonylphenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-8-(4-methylsulfonylphenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-8-(4-methylsulfonylphenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine is CS(=O)(=O)c1ccc(-c2nc3cnc(NCc4ccccc4Cl)nc3n2CCC2CCNCC2)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-8-(4-methylsulfonylphenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine?
The InChIKey is CSTLXFHCLHHPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O2S/c1-36(34,35)21-8-6-19(7-9-21)24-31-23-17-30-26(29-16-20-4-2-3-5-22(20)27)32-25(23)33(24)15-12-18-10-13-28-14-11-18/h2-9,17-18,28H,10-16H2,1H3,(H,29,30,32).
What are the key properties of N-[(2-chlorophenyl)methyl]-8-(4-methylsulfonylphenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine?
N-[(2-chlorophenyl)methyl]-8-(4-methylsulfonylphenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine has a molecular weight of 525.08 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-8-(4-methylsulfonylphenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine is sourced from PubChem (CID 58155839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).