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

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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).