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

C18H25N7O2S — CID 69240739

IUPACN-[3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide
SMILESC[C@@H](Nc1nc(Nc2cccc(NS(C)(=O)=O)c2)nc2nc[nH]c12)C(C)(C)C
InChIInChI=1S/C18H25N7O2S/c1-11(18(2,3)4)21-16-14-15(20-10-19-14)23-17(24-16)22-12-7-6-8-13(9-12)25-28(5,26)27/h6-11,25H,1-5H3,(H3,19,20,21,22,23,24)/t11-/m1/s1
InChIKeyDSZOEMPGGWZYPP-LLVKDONJSA-N
MW403.51 g/mol
LogP3.31
Rot. Bonds6

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

N-[3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide (PubChem CID 69240739) has the molecular formula C18H25N7O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is N-[3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide
PubChem CID69240739
Molecular FormulaC18H25N7O2S
Molecular Weight403.51 g/mol
Exact Mass403.18
IUPAC NameN-[3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide
SMILESC[C@@H](Nc1nc(Nc2cccc(NS(C)(=O)=O)c2)nc2nc[nH]c12)C(C)(C)C
InChIInChI=1S/C18H25N7O2S/c1-11(18(2,3)4)21-16-14-15(20-10-19-14)23-17(24-16)22-12-7-6-8-13(9-12)25-28(5,26)27/h6-11,25H,1-5H3,(H3,19,20,21,22,23,24)/t11-/m1/s1
InChIKeyDSZOEMPGGWZYPP-LLVKDONJSA-N
XLogP3.31
TPSA124.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[3-[[6-(2,2-dimethylpropylamino)-7H-purin-2-yl]amino]phenyl]methanesulfonamide
CID 69239763
3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]benzamide
CID 69241404
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
2-[[2-(quinolin-6-ylamino)-7H-purin-6-yl]amino]propan-1-ol
CID 25120412
(Z,2S,3S)-2-[[[2-(3-fluoroanilino)-7H-purin-6-yl]amino]methyl]-3-methylhex-4-enamide
CID 71184832
6-N-(3-ethoxyphenyl)-2-N-methyl-7H-purine-2,6-diamine
CID 114784398
CID 89198507
CID 89198507
6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-7H-purine-2,6-diamine
CID 118426241
2-N-(3-methoxyphenyl)-7H-purine-2,6-diamine
CID 69033546
2-N-(2-methoxypropyl)-6-N-phenyl-7H-purine-2,6-diamine
CID 167822982
2-N-ethyl-6-N-(3-iodophenyl)-7H-purine-2,6-diamine
CID 114783438

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide (CID 69240739) is N-[3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide is C[C@@H](Nc1nc(Nc2cccc(NS(C)(=O)=O)c2)nc2nc[nH]c12)C(C)(C)C.
What is the InChIKey of N-[3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide?
The InChIKey is DSZOEMPGGWZYPP-LLVKDONJSA-N. The full InChI is InChI=1S/C18H25N7O2S/c1-11(18(2,3)4)21-16-14-15(20-10-19-14)23-17(24-16)22-12-7-6-8-13(9-12)25-28(5,26)27/h6-11,25H,1-5H3,(H3,19,20,21,22,23,24)/t11-/m1/s1.
What are the key properties of N-[3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide?
N-[3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide has a molecular weight of 403.51 g/mol, XLogP of 3.31, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 69240739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).