N-[4-[[2-[(4-aminocyclohexyl)amino]-9-ethylpurin-6-yl]amino]phenyl]-N-butylmethanesulfonamide

C24H36N8O2S — CID 91583679

IUPACN-[4-[[2-[(4-aminocyclohexyl)amino]-9-ethylpurin-6-yl]amino]phenyl]-N-butylmethanesulfonamide
SMILESCCCCN(c1ccc(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3CC)cc1)S(C)(=O)=O
InChIInChI=1S/C24H36N8O2S/c1-4-6-15-32(35(3,33)34)20-13-11-18(12-14-20)27-22-21-23(31(5-2)16-26-21)30-24(29-22)28-19-9-7-17(25)8-10-19/h11-14,16-17,19H,4-10,15,25H2,1-3H3,(H2,27,28,29,30)
InChIKeyNEMWWCYKCIVEBI-UHFFFAOYSA-N
MW500.67 g/mol
LogP3.84
Rot. Bonds10

About N-[4-[[2-[(4-aminocyclohexyl)amino]-9-ethylpurin-6-yl]amino]phenyl]-N-butylmethanesulfonamide

N-[4-[[2-[(4-aminocyclohexyl)amino]-9-ethylpurin-6-yl]amino]phenyl]-N-butylmethanesulfonamide (PubChem CID 91583679) has the molecular formula C24H36N8O2S and a molecular weight of 500.67 g/mol. Its IUPAC name is N-[4-[[2-[(4-aminocyclohexyl)amino]-9-ethylpurin-6-yl]amino]phenyl]-N-butylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[[2-[(4-aminocyclohexyl)amino]-9-ethylpurin-6-yl]amino]phenyl]-N-butylmethanesulfonamide
PubChem CID91583679
Molecular FormulaC24H36N8O2S
Molecular Weight500.67 g/mol
Exact Mass500.27
IUPAC NameN-[4-[[2-[(4-aminocyclohexyl)amino]-9-ethylpurin-6-yl]amino]phenyl]-N-butylmethanesulfonamide
SMILESCCCCN(c1ccc(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3CC)cc1)S(C)(=O)=O
InChIInChI=1S/C24H36N8O2S/c1-4-6-15-32(35(3,33)34)20-13-11-18(12-14-20)27-22-21-23(31(5-2)16-26-21)30-24(29-22)28-19-9-7-17(25)8-10-19/h11-14,16-17,19H,4-10,15,25H2,1-3H3,(H2,27,28,29,30)
InChIKeyNEMWWCYKCIVEBI-UHFFFAOYSA-N
XLogP3.84
TPSA131.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.67
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-[[2-[(4-aminocyclohexyl)amino]-9-ethylpurin-6-yl]amino]phenyl]-N-butylmethanesulfonamide with MolForge

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Related Compounds

N,N-dibutyl-4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]benzenesulfonamide
CID 23504675
2-N-(4-aminocyclohexyl)-6-N-(4-dihydroxyphosphinothioylphenyl)-9-ethylpurine-2,6-diamine
CID 21059575
4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-N-(2-methylpropyl)benzenesulfonamide
CID 23504730
N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-2-methylbenzenesulfonamide
CID 91474627
2-N-(4-aminocyclohexyl)-9-(3-fluorophenyl)-6-N-(4-methylsulfonylphenyl)purine-2,6-diamine
CID 25024361
4-[[9-ethyl-6-[4-(4-phenylpiperazin-1-yl)sulfonylanilino]purin-2-yl]amino]cyclohexan-1-ol
CID 23504684
4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-N-(naphthalen-1-ylmethyl)benzenesulfonamide
CID 23504708
2-N-(4-aminocyclohexyl)-6-N-benzyl-9-propylpurine-2,6-diamine
CID 18473319
N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-2-methylphenyl]benzenesulfonamide
CID 23504668
2-N-(4-aminocyclohexyl)-6-N-[(2-amino-3-methoxyphenyl)methyl]-9-ethylpurine-2,6-diamine
CID 90936001
5-N-(4-aminocyclohexyl)-3-ethyl-7-N-phenyltriazolo[4,5-d]pyrimidine-5,7-diamine
CID 68645648
acetonitrile;2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-phenylpurine-2,6-diamine
CID 69349660

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[(4-aminocyclohexyl)amino]-9-ethylpurin-6-yl]amino]phenyl]-N-butylmethanesulfonamide?
The IUPAC name of N-[4-[[2-[(4-aminocyclohexyl)amino]-9-ethylpurin-6-yl]amino]phenyl]-N-butylmethanesulfonamide (CID 91583679) is N-[4-[[2-[(4-aminocyclohexyl)amino]-9-ethylpurin-6-yl]amino]phenyl]-N-butylmethanesulfonamide.
What is the SMILES notation for N-[4-[[2-[(4-aminocyclohexyl)amino]-9-ethylpurin-6-yl]amino]phenyl]-N-butylmethanesulfonamide?
The canonical SMILES for N-[4-[[2-[(4-aminocyclohexyl)amino]-9-ethylpurin-6-yl]amino]phenyl]-N-butylmethanesulfonamide is CCCCN(c1ccc(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3CC)cc1)S(C)(=O)=O.
What is the InChIKey of N-[4-[[2-[(4-aminocyclohexyl)amino]-9-ethylpurin-6-yl]amino]phenyl]-N-butylmethanesulfonamide?
The InChIKey is NEMWWCYKCIVEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N8O2S/c1-4-6-15-32(35(3,33)34)20-13-11-18(12-14-20)27-22-21-23(31(5-2)16-26-21)30-24(29-22)28-19-9-7-17(25)8-10-19/h11-14,16-17,19H,4-10,15,25H2,1-3H3,(H2,27,28,29,30).
What are the key properties of N-[4-[[2-[(4-aminocyclohexyl)amino]-9-ethylpurin-6-yl]amino]phenyl]-N-butylmethanesulfonamide?
N-[4-[[2-[(4-aminocyclohexyl)amino]-9-ethylpurin-6-yl]amino]phenyl]-N-butylmethanesulfonamide has a molecular weight of 500.67 g/mol, XLogP of 3.84, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[(4-aminocyclohexyl)amino]-9-ethylpurin-6-yl]amino]phenyl]-N-butylmethanesulfonamide is sourced from PubChem (CID 91583679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).