4-[[6-(cyclohexylmethoxy)-7H-purin-1-ium-2-yl]amino]-N-methylbenzenesulfinamide

C19H25N6O2S+ — CID 123431655

IUPAC4-[[6-(cyclohexylmethoxy)-7H-purin-1-ium-2-yl]amino]-N-methylbenzenesulfinamide
SMILESCNS(=O)c1ccc(Nc2nc3nc[nH]c3c(OCC3CCCCC3)[nH+]2)cc1
InChIInChI=1S/C19H24N6O2S/c1-20-28(26)15-9-7-14(8-10-15)23-19-24-17-16(21-12-22-17)18(25-19)27-11-13-5-3-2-4-6-13/h7-10,12-13,20H,2-6,11H2,1H3,(H2,21,22,23,24,25)/p+1
InChIKeyIGRXRZUNMVMACP-UHFFFAOYSA-O
MW401.52 g/mol
LogP2.72
Rot. Bonds7

About 4-[[6-(cyclohexylmethoxy)-7H-purin-1-ium-2-yl]amino]-N-methylbenzenesulfinamide

4-[[6-(cyclohexylmethoxy)-7H-purin-1-ium-2-yl]amino]-N-methylbenzenesulfinamide (PubChem CID 123431655) has the molecular formula C19H25N6O2S+ and a molecular weight of 401.52 g/mol. Its IUPAC name is 4-[[6-(cyclohexylmethoxy)-7H-purin-1-ium-2-yl]amino]-N-methylbenzenesulfinamide.

Molecular Properties

Compound Name4-[[6-(cyclohexylmethoxy)-7H-purin-1-ium-2-yl]amino]-N-methylbenzenesulfinamide
PubChem CID123431655
Molecular FormulaC19H25N6O2S+
Molecular Weight401.52 g/mol
Exact Mass401.18
IUPAC Name4-[[6-(cyclohexylmethoxy)-7H-purin-1-ium-2-yl]amino]-N-methylbenzenesulfinamide
SMILESCNS(=O)c1ccc(Nc2nc3nc[nH]c3c(OCC3CCCCC3)[nH+]2)cc1
InChIInChI=1S/C19H24N6O2S/c1-20-28(26)15-9-7-14(8-10-15)23-19-24-17-16(21-12-22-17)18(25-19)27-11-13-5-3-2-4-6-13/h7-10,12-13,20H,2-6,11H2,1H3,(H2,21,22,23,24,25)/p+1
InChIKeyIGRXRZUNMVMACP-UHFFFAOYSA-O
XLogP2.72
TPSA106.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-(cyclohexylmethoxy)-N-(4-methylsulfonylphenyl)-7H-purin-1-ium-2-amine
CID 123841356
6-(cyclohexylmethoxy)-N-(4-fluorophenyl)-7H-purin-2-amine
CID 5329558
N-[4-(cyclohexylmethoxy)phenyl]-7H-purin-6-amine
CID 166340246
4-cycloheptyloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide
CID 123796680
3-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenol
CID 123894268
N-[4-(1-chloroethenylsulfonyl)phenyl]-6-(cyclohexylmethoxy)-7H-purin-2-amine
CID 73297270
6-(cyclohexylmethoxy)-N-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]-7H-purin-2-amine
CID 11656011
6-(cyclopropylmethoxy)-N-methyl-7H-purin-2-amine
CID 114786939
1-(2-chloro-7H-purin-6-yl)-2-(2-cyclohexylethyl)hydrazine
CID 71618002
6-(cyclopentylmethylsulfanyl)-N-methyl-7H-purin-2-amine
CID 114788381
4-(cyclohexylmethoxy)benzenesulfinyl chloride
CID 138665200
6-N-(cyclobutylmethyl)-7H-purine-2,6-diamine
CID 115669383

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(cyclohexylmethoxy)-7H-purin-1-ium-2-yl]amino]-N-methylbenzenesulfinamide?
The IUPAC name of 4-[[6-(cyclohexylmethoxy)-7H-purin-1-ium-2-yl]amino]-N-methylbenzenesulfinamide (CID 123431655) is 4-[[6-(cyclohexylmethoxy)-7H-purin-1-ium-2-yl]amino]-N-methylbenzenesulfinamide.
What is the SMILES notation for 4-[[6-(cyclohexylmethoxy)-7H-purin-1-ium-2-yl]amino]-N-methylbenzenesulfinamide?
The canonical SMILES for 4-[[6-(cyclohexylmethoxy)-7H-purin-1-ium-2-yl]amino]-N-methylbenzenesulfinamide is CNS(=O)c1ccc(Nc2nc3nc[nH]c3c(OCC3CCCCC3)[nH+]2)cc1.
What is the InChIKey of 4-[[6-(cyclohexylmethoxy)-7H-purin-1-ium-2-yl]amino]-N-methylbenzenesulfinamide?
The InChIKey is IGRXRZUNMVMACP-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H24N6O2S/c1-20-28(26)15-9-7-14(8-10-15)23-19-24-17-16(21-12-22-17)18(25-19)27-11-13-5-3-2-4-6-13/h7-10,12-13,20H,2-6,11H2,1H3,(H2,21,22,23,24,25)/p+1.
What are the key properties of 4-[[6-(cyclohexylmethoxy)-7H-purin-1-ium-2-yl]amino]-N-methylbenzenesulfinamide?
4-[[6-(cyclohexylmethoxy)-7H-purin-1-ium-2-yl]amino]-N-methylbenzenesulfinamide has a molecular weight of 401.52 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(cyclohexylmethoxy)-7H-purin-1-ium-2-yl]amino]-N-methylbenzenesulfinamide is sourced from PubChem (CID 123431655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).