N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-2-methylbenzenesulfonamide

C26H31N7O3S — CID 91474627

IUPACN-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-2-methylbenzenesulfonamide
SMILESCCn1cnc2c(Nc3ccc(NS(=O)(=O)c4ccccc4C)cc3)nc(NC3CCC(O)CC3)nc21
InChIInChI=1S/C26H31N7O3S/c1-3-33-16-27-23-24(30-26(31-25(23)33)29-19-12-14-21(34)15-13-19)28-18-8-10-20(11-9-18)32-37(35,36)22-7-5-4-6-17(22)2/h4-11,16,19,21,32,34H,3,12-15H2,1-2H3,(H2,28,29,30,31)
InChIKeyIUJWXEGALOOOOM-UHFFFAOYSA-N
MW521.65 g/mol
LogP4.41
Rot. Bonds8

About N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-2-methylbenzenesulfonamide

N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-2-methylbenzenesulfonamide (PubChem CID 91474627) has the molecular formula C26H31N7O3S and a molecular weight of 521.65 g/mol. Its IUPAC name is N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-2-methylbenzenesulfonamide
PubChem CID91474627
Molecular FormulaC26H31N7O3S
Molecular Weight521.65 g/mol
Exact Mass521.22
IUPAC NameN-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-2-methylbenzenesulfonamide
SMILESCCn1cnc2c(Nc3ccc(NS(=O)(=O)c4ccccc4C)cc3)nc(NC3CCC(O)CC3)nc21
InChIInChI=1S/C26H31N7O3S/c1-3-33-16-27-23-24(30-26(31-25(23)33)29-19-12-14-21(34)15-13-19)28-18-8-10-20(11-9-18)32-37(35,36)22-7-5-4-6-17(22)2/h4-11,16,19,21,32,34H,3,12-15H2,1-2H3,(H2,28,29,30,31)
InChIKeyIUJWXEGALOOOOM-UHFFFAOYSA-N
XLogP4.41
TPSA134.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.65
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-2-methylbenzenesulfonamide with MolForge

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Related Compounds

N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-2-methylphenyl]benzenesulfonamide
CID 23504668
4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-N-(2-methylpropyl)benzenesulfonamide
CID 23504730
4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-N-(naphthalen-1-ylmethyl)benzenesulfonamide
CID 23504708
N,N-dibutyl-4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]benzenesulfonamide
CID 23504675
4-[[9-ethyl-6-[4-(4-phenylpiperazin-1-yl)sulfonylanilino]purin-2-yl]amino]cyclohexan-1-ol
CID 23504684
4-[[9-ethyl-6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylanilino]purin-2-yl]amino]cyclohexan-1-ol
CID 20743435
2-N-(4-aminocyclohexyl)-6-N-(4-dihydroxyphosphinothioylphenyl)-9-ethylpurine-2,6-diamine
CID 21059575
N-[4-[[2-[(4-aminocyclohexyl)amino]-9-ethylpurin-6-yl]amino]phenyl]-N-butylmethanesulfonamide
CID 91583679
4-[[6-(4-morpholin-4-ylanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol
CID 117081628
4-[[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol
CID 117092399
4-[[9-cyclopropyl-6-(3,5-dimethoxyanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 176909254
4-[[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol
CID 117084473

Frequently Asked Questions

What is the IUPAC name of N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-2-methylbenzenesulfonamide?
The IUPAC name of N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-2-methylbenzenesulfonamide (CID 91474627) is N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-2-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-2-methylbenzenesulfonamide is CCn1cnc2c(Nc3ccc(NS(=O)(=O)c4ccccc4C)cc3)nc(NC3CCC(O)CC3)nc21.
What is the InChIKey of N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-2-methylbenzenesulfonamide?
The InChIKey is IUJWXEGALOOOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3S/c1-3-33-16-27-23-24(30-26(31-25(23)33)29-19-12-14-21(34)15-13-19)28-18-8-10-20(11-9-18)32-37(35,36)22-7-5-4-6-17(22)2/h4-11,16,19,21,32,34H,3,12-15H2,1-2H3,(H2,28,29,30,31).
What are the key properties of N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-2-methylbenzenesulfonamide?
N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-2-methylbenzenesulfonamide has a molecular weight of 521.65 g/mol, XLogP of 4.41, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 91474627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).