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

C28H31ClN8O4S — CID 169278151

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

N-[6-[[5-chloro-2-[5-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide (PubChem CID 169278151) has the molecular formula C28H31ClN8O4S and a molecular weight of 611.13 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-cyclopropylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[[5-chloro-2-[5-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide
• PubChem CID: 169278151
• Molecular Formula: C28H31ClN8O4S
• Molecular Weight: 611.13 g/mol
• Exact Mass: 610.19
• IUPAC Name: N-[6-[[5-chloro-2-[5-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide
• SMILES: COc1ccc(N2CCC(O)CC2)cc1Nc1ncc(Cl)c(Nc2ccc3nccnc3c2N(C2CC2)S(C)(=O)=O)n1
• InChI: InChI=1S/C28H31ClN8O4S/c1-41-24-8-5-18(36-13-9-19(38)10-14-36)15-23(24)34-28-32-16-20(29)27(35-28)33-22-7-6-21-25(31-12-11-30-21)26(22)37(17-3-4-17)42(2,39)40/h5-8,11-12,15-17,19,38H,3-4,9-10,13-14H2,1-2H3,(H2,32,33,34,35)
• InChIKey: IFELKIHYKJSPGU-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 145.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.13
LogP ≤ 5	4.46
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-cyclopropylmethanesulfonamide?

The IUPAC name of N-[6-[[5-chloro-2-[5-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide (CID 169278151) is N-[6-[[5-chloro-2-[5-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide.

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-cyclopropylmethanesulfonamide?

The canonical SMILES for N-[6-[[5-chloro-2-[5-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide is COc1ccc(N2CCC(O)CC2)cc1Nc1ncc(Cl)c(Nc2ccc3nccnc3c2N(C2CC2)S(C)(=O)=O)n1.

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-cyclopropylmethanesulfonamide?

The InChIKey is IFELKIHYKJSPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN8O4S/c1-41-24-8-5-18(36-13-9-19(38)10-14-36)15-23(24)34-28-32-16-20(29)27(35-28)33-22-7-6-21-25(31-12-11-30-21)26(22)37(17-3-4-17)42(2,39)40/h5-8,11-12,15-17,19,38H,3-4,9-10,13-14H2,1-2H3,(H2,32,33,34,35).

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-cyclopropylmethanesulfonamide?

N-[6-[[5-chloro-2-[5-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide has a molecular weight of 611.13 g/mol, XLogP of 4.46, 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-cyclopropylmethanesulfonamide is sourced from PubChem (CID 169278151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).