N-[5-chloro-2-[2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide

C26H30ClF3N6O5S — CID 135267389

About N-[5-chloro-2-[2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide

N-[5-chloro-2-[2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide (PubChem CID 135267389) has the molecular formula C26H30ClF3N6O5S and a molecular weight of 631.08 g/mol. Its IUPAC name is N-[5-chloro-2-[2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-chloro-2-[2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide
• PubChem CID: 135267389
• Molecular Formula: C26H30ClF3N6O5S
• Molecular Weight: 631.08 g/mol
• Exact Mass: 630.16
• IUPAC Name: N-[5-chloro-2-[2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide
• SMILES: COc1cc(C(O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccc(Cl)cc2NS(C)(=O)=O)n1
• InChI: InChI=1S/C26H30ClF3N6O5S/c1-36-10-8-17(9-11-36)32-23(37)15-4-6-19(22(12-15)40-2)33-25-31-14-18(26(28,29)30)24(34-25)41-21-7-5-16(27)13-20(21)35-42(3,38)39/h4-7,12-14,17,23,32,35,37H,8-11H2,1-3H3,(H,31,33,34)
• InChIKey: YYPHHIQENAOTEO-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 137.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.08
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide?

The IUPAC name of N-[5-chloro-2-[2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide (CID 135267389) is N-[5-chloro-2-[2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide.

What is the SMILES notation for N-[5-chloro-2-[2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide?

The canonical SMILES for N-[5-chloro-2-[2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide is COc1cc(C(O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccc(Cl)cc2NS(C)(=O)=O)n1.

What is the InChIKey of N-[5-chloro-2-[2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide?

The InChIKey is YYPHHIQENAOTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF3N6O5S/c1-36-10-8-17(9-11-36)32-23(37)15-4-6-19(22(12-15)40-2)33-25-31-14-18(26(28,29)30)24(34-25)41-21-7-5-16(27)13-20(21)35-42(3,38)39/h4-7,12-14,17,23,32,35,37H,8-11H2,1-3H3,(H,31,33,34).

What are the key properties of N-[5-chloro-2-[2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide?

N-[5-chloro-2-[2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide has a molecular weight of 631.08 g/mol, XLogP of 4.74, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-2-[2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide is sourced from PubChem (CID 135267389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).