N-[3-[[6-[[3-(4-methylpiperazin-1-yl)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide

C24H29N9O2S — CID 69239292

IUPACN-[3-[[6-[[3-(4-methylpiperazin-1-yl)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide
SMILESCN1CCN(c2cccc(CNc3nc(Nc4cccc(NS(C)(=O)=O)c4)nc4nc[nH]c34)c2)CC1
InChIInChI=1S/C24H29N9O2S/c1-32-9-11-33(12-10-32)20-8-3-5-17(13-20)15-25-22-21-23(27-16-26-21)30-24(29-22)28-18-6-4-7-19(14-18)31-36(2,34)35/h3-8,13-14,16,31H,9-12,15H2,1-2H3,(H3,25,26,27,28,29,30)
InChIKeyCFLCPBSLTIQDGG-UHFFFAOYSA-N
MW507.62 g/mol
LogP2.83
Rot. Bonds8

About N-[3-[[6-[[3-(4-methylpiperazin-1-yl)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide

N-[3-[[6-[[3-(4-methylpiperazin-1-yl)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide (PubChem CID 69239292) has the molecular formula C24H29N9O2S and a molecular weight of 507.62 g/mol. Its IUPAC name is N-[3-[[6-[[3-(4-methylpiperazin-1-yl)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[6-[[3-(4-methylpiperazin-1-yl)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide
PubChem CID69239292
Molecular FormulaC24H29N9O2S
Molecular Weight507.62 g/mol
Exact Mass507.22
IUPAC NameN-[3-[[6-[[3-(4-methylpiperazin-1-yl)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide
SMILESCN1CCN(c2cccc(CNc3nc(Nc4cccc(NS(C)(=O)=O)c4)nc4nc[nH]c34)c2)CC1
InChIInChI=1S/C24H29N9O2S/c1-32-9-11-33(12-10-32)20-8-3-5-17(13-20)15-25-22-21-23(27-16-26-21)30-24(29-22)28-18-6-4-7-19(14-18)31-36(2,34)35/h3-8,13-14,16,31H,9-12,15H2,1-2H3,(H3,25,26,27,28,29,30)
InChIKeyCFLCPBSLTIQDGG-UHFFFAOYSA-N
XLogP2.83
TPSA131.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[3-[[6-[[3-(4-methylpiperazin-1-yl)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide with MolForge

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Related Compounds

N-[3-[[6-[[3-(dimethylamino)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide
CID 69240608
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
1-[[3-[[6-(methylamino)-7H-purin-2-yl]amino]phenyl]methyl]piperidine-4-carboxylic acid
CID 177165542
2-N-[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-6-N-methyl-7H-purine-2,6-diamine
CID 177165567
[6-[(3-chlorophenyl)methylamino]-7H-purin-2-yl] methanesulfonate
CID 162356591
2-N-(1-methylbenzimidazol-2-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine
CID 117086804
N-[3-methyl-4-(methylideneamino)phenyl]-6-(4-methylpiperazin-1-yl)-7H-purin-2-amine
CID 145496997
N-[3-[(4-morpholin-4-ylanilino)methyl]phenyl]methanesulfonamide
CID 171675302
N-benzyl-2-hydrazinyl-7H-purin-6-amine
CID 131856143
4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 67094000

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-[[3-(4-methylpiperazin-1-yl)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[[6-[[3-(4-methylpiperazin-1-yl)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide (CID 69239292) is N-[3-[[6-[[3-(4-methylpiperazin-1-yl)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[6-[[3-(4-methylpiperazin-1-yl)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[[6-[[3-(4-methylpiperazin-1-yl)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide is CN1CCN(c2cccc(CNc3nc(Nc4cccc(NS(C)(=O)=O)c4)nc4nc[nH]c34)c2)CC1.
What is the InChIKey of N-[3-[[6-[[3-(4-methylpiperazin-1-yl)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide?
The InChIKey is CFLCPBSLTIQDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N9O2S/c1-32-9-11-33(12-10-32)20-8-3-5-17(13-20)15-25-22-21-23(27-16-26-21)30-24(29-22)28-18-6-4-7-19(14-18)31-36(2,34)35/h3-8,13-14,16,31H,9-12,15H2,1-2H3,(H3,25,26,27,28,29,30).
What are the key properties of N-[3-[[6-[[3-(4-methylpiperazin-1-yl)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide?
N-[3-[[6-[[3-(4-methylpiperazin-1-yl)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide has a molecular weight of 507.62 g/mol, XLogP of 2.83, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-[[3-(4-methylpiperazin-1-yl)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 69239292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).