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

C26H29FN8O4S — CID 169278178

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

N-[6-[[5-fluoro-2-[5-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide (PubChem CID 169278178) has the molecular formula C26H29FN8O4S and a molecular weight of 568.64 g/mol. Its IUPAC name is N-[6-[[5-fluoro-2-[5-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[[5-fluoro-2-[5-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
• PubChem CID: 169278178
• Molecular Formula: C26H29FN8O4S
• Molecular Weight: 568.64 g/mol
• Exact Mass: 568.20
• IUPAC Name: N-[6-[[5-fluoro-2-[5-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
• SMILES: COc1ccc(N2CCC(O)CC2)cc1Nc1ncc(F)c(Nc2ccc3nccnc3c2N(C)S(C)(=O)=O)n1
• InChI: InChI=1S/C26H29FN8O4S/c1-34(40(3,37)38)24-20(6-5-19-23(24)29-11-10-28-19)31-25-18(27)15-30-26(33-25)32-21-14-16(4-7-22(21)39-2)35-12-8-17(36)9-13-35/h4-7,10-11,14-15,17,36H,8-9,12-13H2,1-3H3,(H2,30,31,32,33)
• InChIKey: XXNQTQIZDFBCMI-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 145.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.64
LogP ≤ 5	3.41
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-fluoro-2-[5-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[6-[[5-fluoro-2-[5-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide (CID 169278178) is N-[6-[[5-fluoro-2-[5-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide.

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

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

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

The InChIKey is XXNQTQIZDFBCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8O4S/c1-34(40(3,37)38)24-20(6-5-19-23(24)29-11-10-28-19)31-25-18(27)15-30-26(33-25)32-21-14-16(4-7-22(21)39-2)35-12-8-17(36)9-13-35/h4-7,10-11,14-15,17,36H,8-9,12-13H2,1-3H3,(H2,30,31,32,33).

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

N-[6-[[5-fluoro-2-[5-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 568.64 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[5-fluoro-2-[5-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 169278178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).