N-[4-[[6-(cyclopentylamino)-7H-purin-9-ium-2-yl]amino]phenyl]methanesulfonamide

C17H22N7O2S+ — CID 123779762

IUPACN-[4-[[6-(cyclopentylamino)-7H-purin-9-ium-2-yl]amino]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Nc2nc(NC3CCCC3)c3[nH]c[nH+]c3n2)cc1
InChIInChI=1S/C17H21N7O2S/c1-27(25,26)24-13-8-6-12(7-9-13)21-17-22-15-14(18-10-19-15)16(23-17)20-11-4-2-3-5-11/h6-11,24H,2-5H2,1H3,(H3,18,19,20,21,22,23)/p+1
InChIKeyQLCKXQBMKBQMQF-UHFFFAOYSA-O
MW388.48 g/mol
LogP2.24
Rot. Bonds6

About N-[4-[[6-(cyclopentylamino)-7H-purin-9-ium-2-yl]amino]phenyl]methanesulfonamide

N-[4-[[6-(cyclopentylamino)-7H-purin-9-ium-2-yl]amino]phenyl]methanesulfonamide (PubChem CID 123779762) has the molecular formula C17H22N7O2S+ and a molecular weight of 388.48 g/mol. Its IUPAC name is N-[4-[[6-(cyclopentylamino)-7H-purin-9-ium-2-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[6-(cyclopentylamino)-7H-purin-9-ium-2-yl]amino]phenyl]methanesulfonamide
PubChem CID123779762
Molecular FormulaC17H22N7O2S+
Molecular Weight388.48 g/mol
Exact Mass388.16
IUPAC NameN-[4-[[6-(cyclopentylamino)-7H-purin-9-ium-2-yl]amino]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Nc2nc(NC3CCCC3)c3[nH]c[nH+]c3n2)cc1
InChIInChI=1S/C17H21N7O2S/c1-27(25,26)24-13-8-6-12(7-9-13)21-17-22-15-14(18-10-19-15)16(23-17)20-11-4-2-3-5-11/h6-11,24H,2-5H2,1H3,(H3,18,19,20,21,22,23)/p+1
InChIKeyQLCKXQBMKBQMQF-UHFFFAOYSA-O
XLogP2.24
TPSA125.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[4-[[6-(cyclopentylamino)-7H-purin-9-ium-2-yl]amino]phenyl]methanesulfonamide with MolForge

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Related Compounds

6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-7H-purin-9-ium-2,6-diamine
CID 123442240
2-amino-1-[4-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 123920319
[4-[[2-[(4-aminocyclohexyl)amino]-7H-purin-9-ium-6-yl]amino]phenyl]-piperidin-1-ylmethanone
CID 123844869
6-N-cyclopropyl-2-N-pyridin-4-yl-7H-purine-2,6-diamine
CID 25121463
6-N-cyclopentyl-2-N-[4-(1,2,5-diselenazepan-5-yl)phenyl]-7H-purine-2,6-diamine
CID 158553885
8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-1-hydroxyoctan-2-one
CID 159019262
N-(2,3-dihydro-1H-inden-2-yl)-2-hydrazinyl-7H-purin-9-ium-6-amine
CID 123305427
2-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]-1-[(3R)-3-hydroxypiperidin-4-yl]piperidin-3-ol
CID 123975310
3-[[2-(3-methylanilino)-7H-purin-9-ium-6-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 123507368
4-[[4-(cyclohexylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 142188527
4-[[4-(cyclopentylamino)-5-ethylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide
CID 141496188
3-[[2-[2-methyl-4-(trifluoromethoxy)anilino]-7H-purin-9-ium-6-yl]amino]cyclohexan-1-ol
CID 123689014

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(cyclopentylamino)-7H-purin-9-ium-2-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[[6-(cyclopentylamino)-7H-purin-9-ium-2-yl]amino]phenyl]methanesulfonamide (CID 123779762) is N-[4-[[6-(cyclopentylamino)-7H-purin-9-ium-2-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[6-(cyclopentylamino)-7H-purin-9-ium-2-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[[6-(cyclopentylamino)-7H-purin-9-ium-2-yl]amino]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(Nc2nc(NC3CCCC3)c3[nH]c[nH+]c3n2)cc1.
What is the InChIKey of N-[4-[[6-(cyclopentylamino)-7H-purin-9-ium-2-yl]amino]phenyl]methanesulfonamide?
The InChIKey is QLCKXQBMKBQMQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21N7O2S/c1-27(25,26)24-13-8-6-12(7-9-13)21-17-22-15-14(18-10-19-15)16(23-17)20-11-4-2-3-5-11/h6-11,24H,2-5H2,1H3,(H3,18,19,20,21,22,23)/p+1.
What are the key properties of N-[4-[[6-(cyclopentylamino)-7H-purin-9-ium-2-yl]amino]phenyl]methanesulfonamide?
N-[4-[[6-(cyclopentylamino)-7H-purin-9-ium-2-yl]amino]phenyl]methanesulfonamide has a molecular weight of 388.48 g/mol, XLogP of 2.24, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(cyclopentylamino)-7H-purin-9-ium-2-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 123779762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).