4-cycloheptyloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide

C19H24N6O2S — CID 123796680

IUPAC4-cycloheptyloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide
SMILESCNS(=O)c1ccc(OC2CCCCCC2)c(Nc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C19H24N6O2S/c1-20-28(26)14-8-9-16(27-13-6-4-2-3-5-7-13)15(10-14)25-19-17-18(22-11-21-17)23-12-24-19/h8-13,20H,2-7H2,1H3,(H2,21,22,23,24,25)
InChIKeyXLJUOPXPXGSVJR-UHFFFAOYSA-N
MW400.51 g/mol
LogP3.44
Rot. Bonds6

About 4-cycloheptyloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide

4-cycloheptyloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide (PubChem CID 123796680) has the molecular formula C19H24N6O2S and a molecular weight of 400.51 g/mol. Its IUPAC name is 4-cycloheptyloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide.

Molecular Properties

Compound Name4-cycloheptyloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide
PubChem CID123796680
Molecular FormulaC19H24N6O2S
Molecular Weight400.51 g/mol
Exact Mass400.17
IUPAC Name4-cycloheptyloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide
SMILESCNS(=O)c1ccc(OC2CCCCCC2)c(Nc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C19H24N6O2S/c1-20-28(26)14-8-9-16(27-13-6-4-2-3-5-7-13)15(10-14)25-19-17-18(22-11-21-17)23-12-24-19/h8-13,20H,2-7H2,1H3,(H2,21,22,23,24,25)
InChIKeyXLJUOPXPXGSVJR-UHFFFAOYSA-N
XLogP3.44
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-cyclohexyloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide
CID 54675598
4-[4-(dimethylamino)piperidin-1-yl]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide
CID 123860975
N-[1-(3-cyclopentyloxy-4-methoxyphenyl)propan-2-yl]-7H-purin-6-amine
CID 139709496
N-(2,5-dimethoxyphenyl)-7H-purin-6-amine
CID 756650
N-[4-(cyclohexylmethoxy)phenyl]-7H-purin-6-amine
CID 166340246
4-[[6-(cyclohexylmethoxy)-7H-purin-1-ium-2-yl]amino]-N-methylbenzenesulfinamide
CID 123431655
N-cycloheptyl-N'-(7H-purin-6-yl)ethane-1,2-diamine
CID 78990142
N-(2-fluoro-4-methylphenyl)-7H-purin-6-amine
CID 69242792
N-(2-bromo-4-methylphenyl)-7H-purin-6-amine
CID 69241841
4-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide
CID 67996249
iodomethane;N-methyl-7H-purin-6-amine
CID 142609463
2-(7H-purin-6-ylamino)cyclohexane-1-thiol
CID 518195

Frequently Asked Questions

What is the IUPAC name of 4-cycloheptyloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide?
The IUPAC name of 4-cycloheptyloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide (CID 123796680) is 4-cycloheptyloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide.
What is the SMILES notation for 4-cycloheptyloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide?
The canonical SMILES for 4-cycloheptyloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide is CNS(=O)c1ccc(OC2CCCCCC2)c(Nc2ncnc3nc[nH]c23)c1.
What is the InChIKey of 4-cycloheptyloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide?
The InChIKey is XLJUOPXPXGSVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2S/c1-20-28(26)14-8-9-16(27-13-6-4-2-3-5-7-13)15(10-14)25-19-17-18(22-11-21-17)23-12-24-19/h8-13,20H,2-7H2,1H3,(H2,21,22,23,24,25).
What are the key properties of 4-cycloheptyloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide?
4-cycloheptyloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide has a molecular weight of 400.51 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cycloheptyloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide is sourced from PubChem (CID 123796680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).