N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]quinolin-3-yl]benzenesulfonamide

C28H30N8O3S — CID 23504723

IUPACN-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]quinolin-3-yl]benzenesulfonamide
SMILESCCn1cnc2c(Nc3c(NS(=O)(=O)c4ccccc4)cnc4ccccc34)nc(NC3CCC(O)CC3)nc21
InChIInChI=1S/C28H30N8O3S/c1-2-36-17-30-25-26(33-28(34-27(25)36)31-18-12-14-19(37)15-13-18)32-24-21-10-6-7-11-22(21)29-16-23(24)35-40(38,39)20-8-4-3-5-9-20/h3-11,16-19,35,37H,2,12-15H2,1H3,(H2,29,31,32,33,34)
InChIKeyRVNBGNJHERBBLY-UHFFFAOYSA-N
MW558.67 g/mol
LogP4.65
Rot. Bonds8

About N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]quinolin-3-yl]benzenesulfonamide

N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]quinolin-3-yl]benzenesulfonamide (PubChem CID 23504723) has the molecular formula C28H30N8O3S and a molecular weight of 558.67 g/mol. Its IUPAC name is N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]quinolin-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]quinolin-3-yl]benzenesulfonamide
PubChem CID23504723
Molecular FormulaC28H30N8O3S
Molecular Weight558.67 g/mol
Exact Mass558.22
IUPAC NameN-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]quinolin-3-yl]benzenesulfonamide
SMILESCCn1cnc2c(Nc3c(NS(=O)(=O)c4ccccc4)cnc4ccccc34)nc(NC3CCC(O)CC3)nc21
InChIInChI=1S/C28H30N8O3S/c1-2-36-17-30-25-26(33-28(34-27(25)36)31-18-12-14-19(37)15-13-18)32-24-21-10-6-7-11-22(21)29-16-23(24)35-40(38,39)20-8-4-3-5-9-20/h3-11,16-19,35,37H,2,12-15H2,1H3,(H2,29,31,32,33,34)
InChIKeyRVNBGNJHERBBLY-UHFFFAOYSA-N
XLogP4.65
TPSA146.95 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.67
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]quinolin-3-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]quinolin-3-yl]benzenesulfonamide?
The IUPAC name of N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]quinolin-3-yl]benzenesulfonamide (CID 23504723) is N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]quinolin-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]quinolin-3-yl]benzenesulfonamide?
The canonical SMILES for N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]quinolin-3-yl]benzenesulfonamide is CCn1cnc2c(Nc3c(NS(=O)(=O)c4ccccc4)cnc4ccccc34)nc(NC3CCC(O)CC3)nc21.
What is the InChIKey of N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]quinolin-3-yl]benzenesulfonamide?
The InChIKey is RVNBGNJHERBBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O3S/c1-2-36-17-30-25-26(33-28(34-27(25)36)31-18-12-14-19(37)15-13-18)32-24-21-10-6-7-11-22(21)29-16-23(24)35-40(38,39)20-8-4-3-5-9-20/h3-11,16-19,35,37H,2,12-15H2,1H3,(H2,29,31,32,33,34).
What are the key properties of N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]quinolin-3-yl]benzenesulfonamide?
N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]quinolin-3-yl]benzenesulfonamide has a molecular weight of 558.67 g/mol, XLogP of 4.65, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]quinolin-3-yl]benzenesulfonamide is sourced from PubChem (CID 23504723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).