N-[3-[[6-(2,2-dimethylpropylamino)-7H-purin-2-yl]amino]phenyl]methanesulfonamide

C17H23N7O2S — CID 69239763

IUPACN-[3-[[6-(2,2-dimethylpropylamino)-7H-purin-2-yl]amino]phenyl]methanesulfonamide
SMILESCC(C)(C)CNc1nc(Nc2cccc(NS(C)(=O)=O)c2)nc2nc[nH]c12
InChIInChI=1S/C17H23N7O2S/c1-17(2,3)9-18-14-13-15(20-10-19-13)23-16(22-14)21-11-6-5-7-12(8-11)24-27(4,25)26/h5-8,10,24H,9H2,1-4H3,(H3,18,19,20,21,22,23)
InChIKeyHKFKKTRYGKYIRN-UHFFFAOYSA-N
MW389.49 g/mol
LogP2.93
Rot. Bonds6

About N-[3-[[6-(2,2-dimethylpropylamino)-7H-purin-2-yl]amino]phenyl]methanesulfonamide

N-[3-[[6-(2,2-dimethylpropylamino)-7H-purin-2-yl]amino]phenyl]methanesulfonamide (PubChem CID 69239763) has the molecular formula C17H23N7O2S and a molecular weight of 389.49 g/mol. Its IUPAC name is N-[3-[[6-(2,2-dimethylpropylamino)-7H-purin-2-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[6-(2,2-dimethylpropylamino)-7H-purin-2-yl]amino]phenyl]methanesulfonamide
PubChem CID69239763
Molecular FormulaC17H23N7O2S
Molecular Weight389.49 g/mol
Exact Mass389.16
IUPAC NameN-[3-[[6-(2,2-dimethylpropylamino)-7H-purin-2-yl]amino]phenyl]methanesulfonamide
SMILESCC(C)(C)CNc1nc(Nc2cccc(NS(C)(=O)=O)c2)nc2nc[nH]c12
InChIInChI=1S/C17H23N7O2S/c1-17(2,3)9-18-14-13-15(20-10-19-13)23-16(22-14)21-11-6-5-7-12(8-11)24-27(4,25)26/h5-8,10,24H,9H2,1-4H3,(H3,18,19,20,21,22,23)
InChIKeyHKFKKTRYGKYIRN-UHFFFAOYSA-N
XLogP2.93
TPSA124.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[3-[[6-(2,2-dimethylpropylamino)-7H-purin-2-yl]amino]phenyl]methanesulfonamide with MolForge

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Related Compounds

N-[3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide
CID 69240739
N-[3-[[6-[[3-(dimethylamino)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide
CID 69240608
N-[3-[[6-[[3-(4-methylpiperazin-1-yl)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide
CID 69239292
6-N-(2,2-dimethylpropyl)-2-N-propyl-7H-purine-2,6-diamine
CID 114784070
3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]benzamide
CID 69241404
CID 89198507
CID 89198507
6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-7H-purine-2,6-diamine
CID 118426241
2-N-ethyl-6-N-(3-iodophenyl)-7H-purine-2,6-diamine
CID 114783438
6-N-(3-ethoxyphenyl)-2-N-methyl-7H-purine-2,6-diamine
CID 114784398
2-N-[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-6-N-methyl-7H-purine-2,6-diamine
CID 177165567
6-N-(2,2,2-trifluoroethyl)-2-N-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine-2,6-diamine
CID 162677125
2-N-ethyl-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine
CID 114783696

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-(2,2-dimethylpropylamino)-7H-purin-2-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[[6-(2,2-dimethylpropylamino)-7H-purin-2-yl]amino]phenyl]methanesulfonamide (CID 69239763) is N-[3-[[6-(2,2-dimethylpropylamino)-7H-purin-2-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[6-(2,2-dimethylpropylamino)-7H-purin-2-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[[6-(2,2-dimethylpropylamino)-7H-purin-2-yl]amino]phenyl]methanesulfonamide is CC(C)(C)CNc1nc(Nc2cccc(NS(C)(=O)=O)c2)nc2nc[nH]c12.
What is the InChIKey of N-[3-[[6-(2,2-dimethylpropylamino)-7H-purin-2-yl]amino]phenyl]methanesulfonamide?
The InChIKey is HKFKKTRYGKYIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O2S/c1-17(2,3)9-18-14-13-15(20-10-19-13)23-16(22-14)21-11-6-5-7-12(8-11)24-27(4,25)26/h5-8,10,24H,9H2,1-4H3,(H3,18,19,20,21,22,23).
What are the key properties of N-[3-[[6-(2,2-dimethylpropylamino)-7H-purin-2-yl]amino]phenyl]methanesulfonamide?
N-[3-[[6-(2,2-dimethylpropylamino)-7H-purin-2-yl]amino]phenyl]methanesulfonamide has a molecular weight of 389.49 g/mol, XLogP of 2.93, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-(2,2-dimethylpropylamino)-7H-purin-2-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 69239763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).