N-[(4-chlorophenyl)methyl]-2-methylsulfonyl-7H-purin-6-amine

C13H12ClN5O2S — CID 3355812

IUPACN-[(4-chlorophenyl)methyl]-2-methylsulfonyl-7H-purin-6-amine
SMILESCS(=O)(=O)c1nc(NCc2ccc(Cl)cc2)c2[nH]cnc2n1
InChIInChI=1S/C13H12ClN5O2S/c1-22(20,21)13-18-11(10-12(19-13)17-7-16-10)15-6-8-2-4-9(14)5-3-8/h2-5,7H,6H2,1H3,(H2,15,16,17,18,19)
InChIKeyJRWJZBXKNAWLGZ-UHFFFAOYSA-N
MW337.79 g/mol
LogP2.02
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-2-methylsulfonyl-7H-purin-6-amine

N-[(4-chlorophenyl)methyl]-2-methylsulfonyl-7H-purin-6-amine (PubChem CID 3355812) has the molecular formula C13H12ClN5O2S and a molecular weight of 337.79 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-methylsulfonyl-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-methylsulfonyl-7H-purin-6-amine
PubChem CID3355812
Molecular FormulaC13H12ClN5O2S
Molecular Weight337.79 g/mol
Exact Mass337.04
IUPAC NameN-[(4-chlorophenyl)methyl]-2-methylsulfonyl-7H-purin-6-amine
SMILESCS(=O)(=O)c1nc(NCc2ccc(Cl)cc2)c2[nH]cnc2n1
InChIInChI=1S/C13H12ClN5O2S/c1-22(20,21)13-18-11(10-12(19-13)17-7-16-10)15-6-8-2-4-9(14)5-3-8/h2-5,7H,6H2,1H3,(H2,15,16,17,18,19)
InChIKeyJRWJZBXKNAWLGZ-UHFFFAOYSA-N
XLogP2.02
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-N-[(4-chlorophenyl)methyl]-2-N-ethyl-7H-purine-2,6-diamine
CID 114783629
[6-[(3-chlorophenyl)methylamino]-7H-purin-2-yl] methanesulfonate
CID 162356591
4-[[(2-amino-7H-purin-6-yl)amino]methyl]phenol
CID 86271711
[6-[(3-chloro-5-hydroxyphenyl)methylamino]-7H-purin-2-yl] methanesulfonate
CID 162356536
[6-[(5-chloro-2-hydroxyphenyl)methylamino]-7H-purin-2-yl] methanesulfonate
CID 162356575
N-benzyl-2-hydrazinyl-7H-purin-6-amine
CID 131856143
6-N-[(6-methyl-3-pyridinyl)methyl]-7H-purine-2,6-diamine
CID 104623346
2-chloro-N-(thiophen-3-ylmethyl)-7H-purin-6-amine
CID 104697682
4-chloro-2-[(7H-purin-6-ylamino)methyl]phenol;methanesulfonic acid
CID 175873135
N-[6-(benzylamino)-7H-purin-2-yl]benzamide
CID 155563377
N-[(4-propan-2-ylphenyl)methyl]-7H-purin-6-amine
CID 61397737
2-[6-(benzylamino)-7H-purin-2-yl]ethanol
CID 141447659

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-methylsulfonyl-7H-purin-6-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-methylsulfonyl-7H-purin-6-amine (CID 3355812) is N-[(4-chlorophenyl)methyl]-2-methylsulfonyl-7H-purin-6-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-methylsulfonyl-7H-purin-6-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-methylsulfonyl-7H-purin-6-amine is CS(=O)(=O)c1nc(NCc2ccc(Cl)cc2)c2[nH]cnc2n1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-methylsulfonyl-7H-purin-6-amine?
The InChIKey is JRWJZBXKNAWLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O2S/c1-22(20,21)13-18-11(10-12(19-13)17-7-16-10)15-6-8-2-4-9(14)5-3-8/h2-5,7H,6H2,1H3,(H2,15,16,17,18,19).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-methylsulfonyl-7H-purin-6-amine?
N-[(4-chlorophenyl)methyl]-2-methylsulfonyl-7H-purin-6-amine has a molecular weight of 337.79 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-methylsulfonyl-7H-purin-6-amine is sourced from PubChem (CID 3355812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).