2-chloro-N-methyl-N-(2-methylsulfonylethyl)-7H-purin-6-amine

C9H12ClN5O2S — CID 104787415

IUPAC2-chloro-N-methyl-N-(2-methylsulfonylethyl)-7H-purin-6-amine
SMILESCN(CCS(C)(=O)=O)c1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C9H12ClN5O2S/c1-15(3-4-18(2,16)17)8-6-7(12-5-11-6)13-9(10)14-8/h5H,3-4H2,1-2H3,(H,11,12,13,14)
InChIKeyBFCPWGZRLBCVPX-UHFFFAOYSA-N
MW289.75 g/mol
LogP0.49
Rot. Bonds4

About 2-chloro-N-methyl-N-(2-methylsulfonylethyl)-7H-purin-6-amine

2-chloro-N-methyl-N-(2-methylsulfonylethyl)-7H-purin-6-amine (PubChem CID 104787415) has the molecular formula C9H12ClN5O2S and a molecular weight of 289.75 g/mol. Its IUPAC name is 2-chloro-N-methyl-N-(2-methylsulfonylethyl)-7H-purin-6-amine.

Molecular Properties

Compound Name2-chloro-N-methyl-N-(2-methylsulfonylethyl)-7H-purin-6-amine
PubChem CID104787415
Molecular FormulaC9H12ClN5O2S
Molecular Weight289.75 g/mol
Exact Mass289.04
IUPAC Name2-chloro-N-methyl-N-(2-methylsulfonylethyl)-7H-purin-6-amine
SMILESCN(CCS(C)(=O)=O)c1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C9H12ClN5O2S/c1-15(3-4-18(2,16)17)8-6-7(12-5-11-6)13-9(10)14-8/h5H,3-4H2,1-2H3,(H,11,12,13,14)
InChIKeyBFCPWGZRLBCVPX-UHFFFAOYSA-N
XLogP0.49
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.75
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2-chloro-7H-purin-6-yl)-methylamino]-2-methylpropan-2-ol
CID 104697884
2-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-N-methyl-7H-purin-6-amine
CID 105419869
2-chloro-N-ethyl-N-propan-2-yl-7H-purin-6-amine
CID 104787141
2-chloro-N-methyl-N-(pyridin-2-ylmethyl)-7H-purin-6-amine
CID 113453067
2-chloro-N-methyl-N-(2-methylbutan-2-yl)-7H-purin-6-amine
CID 104787368
2-chloro-N-methyl-N-(3-methylbutan-2-yl)-7H-purin-6-amine
CID 104787169
2-chloro-N-(4-fluorophenyl)-N-methyl-7H-purin-6-amine
CID 104787295
2-chloro-N-(1-methoxypropan-2-yl)-N-methyl-7H-purin-6-amine
CID 104787232
2-chloro-N-propyl-N-(2,2,2-trifluoroethyl)-7H-purin-6-amine
CID 104787282
N-butyl-2-chloro-N-cyclopropyl-7H-purin-6-amine
CID 113453078
2-[(2-chloro-7H-purin-6-yl)oxy]-N,N-dimethylethanamine
CID 104786985
2-chloro-N-cyclopropyl-N-(3-methylbutyl)-7H-purin-6-amine
CID 104787270

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-N-(2-methylsulfonylethyl)-7H-purin-6-amine?
The IUPAC name of 2-chloro-N-methyl-N-(2-methylsulfonylethyl)-7H-purin-6-amine (CID 104787415) is 2-chloro-N-methyl-N-(2-methylsulfonylethyl)-7H-purin-6-amine.
What is the SMILES notation for 2-chloro-N-methyl-N-(2-methylsulfonylethyl)-7H-purin-6-amine?
The canonical SMILES for 2-chloro-N-methyl-N-(2-methylsulfonylethyl)-7H-purin-6-amine is CN(CCS(C)(=O)=O)c1nc(Cl)nc2nc[nH]c12.
What is the InChIKey of 2-chloro-N-methyl-N-(2-methylsulfonylethyl)-7H-purin-6-amine?
The InChIKey is BFCPWGZRLBCVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5O2S/c1-15(3-4-18(2,16)17)8-6-7(12-5-11-6)13-9(10)14-8/h5H,3-4H2,1-2H3,(H,11,12,13,14).
What are the key properties of 2-chloro-N-methyl-N-(2-methylsulfonylethyl)-7H-purin-6-amine?
2-chloro-N-methyl-N-(2-methylsulfonylethyl)-7H-purin-6-amine has a molecular weight of 289.75 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-N-(2-methylsulfonylethyl)-7H-purin-6-amine is sourced from PubChem (CID 104787415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).