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

C21H24N8O2S — CID 69240608

IUPACN-[3-[[6-[[3-(dimethylamino)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide
SMILESCN(C)c1cccc(CNc2nc(Nc3cccc(NS(C)(=O)=O)c3)nc3nc[nH]c23)c1
InChIInChI=1S/C21H24N8O2S/c1-29(2)17-9-4-6-14(10-17)12-22-19-18-20(24-13-23-18)27-21(26-19)25-15-7-5-8-16(11-15)28-32(3,30)31/h4-11,13,28H,12H2,1-3H3,(H3,22,23,24,25,26,27)
InChIKeyRBSBTMVQPAOJBG-UHFFFAOYSA-N
MW452.54 g/mol
LogP3.15
Rot. Bonds8

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

N-[3-[[6-[[3-(dimethylamino)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide (PubChem CID 69240608) has the molecular formula C21H24N8O2S and a molecular weight of 452.54 g/mol. Its IUPAC name is N-[3-[[6-[[3-(dimethylamino)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[6-[[3-(dimethylamino)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide
PubChem CID69240608
Molecular FormulaC21H24N8O2S
Molecular Weight452.54 g/mol
Exact Mass452.17
IUPAC NameN-[3-[[6-[[3-(dimethylamino)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide
SMILESCN(C)c1cccc(CNc2nc(Nc3cccc(NS(C)(=O)=O)c3)nc3nc[nH]c23)c1
InChIInChI=1S/C21H24N8O2S/c1-29(2)17-9-4-6-14(10-17)12-22-19-18-20(24-13-23-18)27-21(26-19)25-15-7-5-8-16(11-15)28-32(3,30)31/h4-11,13,28H,12H2,1-3H3,(H3,22,23,24,25,26,27)
InChIKeyRBSBTMVQPAOJBG-UHFFFAOYSA-N
XLogP3.15
TPSA127.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[3-[[6-[[3-(4-methylpiperazin-1-yl)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide
CID 69239292
N-[3-[[6-(2,2-dimethylpropylamino)-7H-purin-2-yl]amino]phenyl]methanesulfonamide
CID 69239763
N-[3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide
CID 69240739
6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-7H-purine-2,6-diamine
CID 118426241
2-N-[3-(dimethylamino)phenyl]-7H-purine-2,6-diamine
CID 117084265
1-N-(2-chloro-7H-purin-6-yl)-3-N,3-N-dimethylbenzene-1,3-diamine
CID 104787440
[6-[(3-chlorophenyl)methylamino]-7H-purin-2-yl] methanesulfonate
CID 162356591
N-benzyl-2-hydrazinyl-7H-purin-6-amine
CID 131856143
N-[6-(benzylamino)-7H-purin-2-yl]benzamide
CID 155563377
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-7H-purine-2,6-diamine
CID 117084912
2-[3-[(6-ethynyl-7H-purin-2-yl)amino]phenyl]-N,N-dimethylacetamide
CID 162659686
2-N-(1-methylbenzimidazol-2-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine
CID 117086804

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-[[3-(dimethylamino)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[[6-[[3-(dimethylamino)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide (CID 69240608) is N-[3-[[6-[[3-(dimethylamino)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[6-[[3-(dimethylamino)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[[6-[[3-(dimethylamino)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide is CN(C)c1cccc(CNc2nc(Nc3cccc(NS(C)(=O)=O)c3)nc3nc[nH]c23)c1.
What is the InChIKey of N-[3-[[6-[[3-(dimethylamino)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide?
The InChIKey is RBSBTMVQPAOJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O2S/c1-29(2)17-9-4-6-14(10-17)12-22-19-18-20(24-13-23-18)27-21(26-19)25-15-7-5-8-16(11-15)28-32(3,30)31/h4-11,13,28H,12H2,1-3H3,(H3,22,23,24,25,26,27).
What are the key properties of N-[3-[[6-[[3-(dimethylamino)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide?
N-[3-[[6-[[3-(dimethylamino)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide has a molecular weight of 452.54 g/mol, XLogP of 3.15, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-[[3-(dimethylamino)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 69240608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).