N-[6-[[5-chloro-2-[5-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylethanesulfonamide

C27H31ClN8O4S — CID 166873286

About N-[6-[[5-chloro-2-[5-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylethanesulfonamide

N-[6-[[5-chloro-2-[5-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylethanesulfonamide (PubChem CID 166873286) has the molecular formula C27H31ClN8O4S and a molecular weight of 599.12 g/mol. Its IUPAC name is N-[6-[[5-chloro-2-[5-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylethanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[[5-chloro-2-[5-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylethanesulfonamide
• PubChem CID: 166873286
• Molecular Formula: C27H31ClN8O4S
• Molecular Weight: 599.12 g/mol
• Exact Mass: 598.19
• IUPAC Name: N-[6-[[5-chloro-2-[5-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylethanesulfonamide
• SMILES: CCS(=O)(=O)N(C)c1c(Nc2nc(Nc3cc(N4CCC(O)CC4)ccc3OC)ncc2Cl)ccc2nccnc12
• InChI: InChI=1S/C27H31ClN8O4S/c1-4-41(38,39)35(2)25-21(7-6-20-24(25)30-12-11-29-20)32-26-19(28)16-31-27(34-26)33-22-15-17(5-8-23(22)40-3)36-13-9-18(37)10-14-36/h5-8,11-12,15-16,18,37H,4,9-10,13-14H2,1-3H3,(H2,31,32,33,34)
• InChIKey: HYMZSQIBLXXROU-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 145.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.12
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[[5-chloro-2-[5-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylethanesulfonamide?

The IUPAC name of N-[6-[[5-chloro-2-[5-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylethanesulfonamide (CID 166873286) is N-[6-[[5-chloro-2-[5-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylethanesulfonamide.

What is the SMILES notation for N-[6-[[5-chloro-2-[5-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylethanesulfonamide?

The canonical SMILES for N-[6-[[5-chloro-2-[5-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylethanesulfonamide is CCS(=O)(=O)N(C)c1c(Nc2nc(Nc3cc(N4CCC(O)CC4)ccc3OC)ncc2Cl)ccc2nccnc12.

What is the InChIKey of N-[6-[[5-chloro-2-[5-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylethanesulfonamide?

The InChIKey is HYMZSQIBLXXROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN8O4S/c1-4-41(38,39)35(2)25-21(7-6-20-24(25)30-12-11-29-20)32-26-19(28)16-31-27(34-26)33-22-15-17(5-8-23(22)40-3)36-13-9-18(37)10-14-36/h5-8,11-12,15-16,18,37H,4,9-10,13-14H2,1-3H3,(H2,31,32,33,34).

What are the key properties of N-[6-[[5-chloro-2-[5-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylethanesulfonamide?

N-[6-[[5-chloro-2-[5-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylethanesulfonamide has a molecular weight of 599.12 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[5-chloro-2-[5-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylethanesulfonamide is sourced from PubChem (CID 166873286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).