N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-2-methylphenyl]benzenesulfonamide

C26H31N7O3S — CID 23504668

IUPACN-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-2-methylphenyl]benzenesulfonamide
SMILESCCn1cnc2c(Nc3ccc(NS(=O)(=O)c4ccccc4)c(C)c3)nc(NC3CCC(O)CC3)nc21
InChIInChI=1S/C26H31N7O3S/c1-3-33-16-27-23-24(30-26(31-25(23)33)29-18-9-12-20(34)13-10-18)28-19-11-14-22(17(2)15-19)32-37(35,36)21-7-5-4-6-8-21/h4-8,11,14-16,18,20,32,34H,3,9-10,12-13H2,1-2H3,(H2,28,29,30,31)
InChIKeyKENLUMOIAPRFAO-UHFFFAOYSA-N
MW521.65 g/mol
LogP4.41
Rot. Bonds8

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

N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-2-methylphenyl]benzenesulfonamide (PubChem CID 23504668) 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]-2-methylphenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-2-methylphenyl]benzenesulfonamide
PubChem CID23504668
Molecular FormulaC26H31N7O3S
Molecular Weight521.65 g/mol
Exact Mass521.22
IUPAC NameN-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-2-methylphenyl]benzenesulfonamide
SMILESCCn1cnc2c(Nc3ccc(NS(=O)(=O)c4ccccc4)c(C)c3)nc(NC3CCC(O)CC3)nc21
InChIInChI=1S/C26H31N7O3S/c1-3-33-16-27-23-24(30-26(31-25(23)33)29-18-9-12-20(34)13-10-18)28-19-11-14-22(17(2)15-19)32-37(35,36)21-7-5-4-6-8-21/h4-8,11,14-16,18,20,32,34H,3,9-10,12-13H2,1-2H3,(H2,28,29,30,31)
InChIKeyKENLUMOIAPRFAO-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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-2-methylphenyl]benzenesulfonamide?
The IUPAC name of N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-2-methylphenyl]benzenesulfonamide (CID 23504668) is N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-2-methylphenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-2-methylphenyl]benzenesulfonamide?
The canonical SMILES for N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-2-methylphenyl]benzenesulfonamide is CCn1cnc2c(Nc3ccc(NS(=O)(=O)c4ccccc4)c(C)c3)nc(NC3CCC(O)CC3)nc21.
What is the InChIKey of N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-2-methylphenyl]benzenesulfonamide?
The InChIKey is KENLUMOIAPRFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3S/c1-3-33-16-27-23-24(30-26(31-25(23)33)29-18-9-12-20(34)13-10-18)28-19-11-14-22(17(2)15-19)32-37(35,36)21-7-5-4-6-8-21/h4-8,11,14-16,18,20,32,34H,3,9-10,12-13H2,1-2H3,(H2,28,29,30,31).
What are the key properties of N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-2-methylphenyl]benzenesulfonamide?
N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-2-methylphenyl]benzenesulfonamide 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]-2-methylphenyl]benzenesulfonamide is sourced from PubChem (CID 23504668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).