N-[4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylpiperidin-4-yl]benzamide

C26H31F3N8O3S — CID 140564556

About N-[4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylpiperidin-4-yl]benzamide

N-[4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylpiperidin-4-yl]benzamide (PubChem CID 140564556) has the molecular formula C26H31F3N8O3S and a molecular weight of 592.65 g/mol. Its IUPAC name is N-[4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylpiperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylpiperidin-4-yl]benzamide
• PubChem CID: 140564556
• Molecular Formula: C26H31F3N8O3S
• Molecular Weight: 592.65 g/mol
• Exact Mass: 592.22
• IUPAC Name: N-[4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylpiperidin-4-yl]benzamide
• SMILES: CCS(=O)(=O)Nc1ncccc1CNc1nc(NC2(NC(=O)c3ccccc3)CCN(C)CC2)ncc1C(F)(F)F
• InChI: InChI=1S/C26H31F3N8O3S/c1-3-41(39,40)36-21-19(10-7-13-30-21)16-31-22-20(26(27,28)29)17-32-24(33-22)35-25(11-14-37(2)15-12-25)34-23(38)18-8-5-4-6-9-18/h4-10,13,17H,3,11-12,14-16H2,1-2H3,(H,30,36)(H,34,38)(H2,31,32,33,35)
• InChIKey: OIUKRSAQJIPLFE-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 141.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.65
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylpiperidin-4-yl]benzamide?

The IUPAC name of N-[4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylpiperidin-4-yl]benzamide (CID 140564556) is N-[4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylpiperidin-4-yl]benzamide.

What is the SMILES notation for N-[4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylpiperidin-4-yl]benzamide?

The canonical SMILES for N-[4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylpiperidin-4-yl]benzamide is CCS(=O)(=O)Nc1ncccc1CNc1nc(NC2(NC(=O)c3ccccc3)CCN(C)CC2)ncc1C(F)(F)F.

What is the InChIKey of N-[4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylpiperidin-4-yl]benzamide?

The InChIKey is OIUKRSAQJIPLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N8O3S/c1-3-41(39,40)36-21-19(10-7-13-30-21)16-31-22-20(26(27,28)29)17-32-24(33-22)35-25(11-14-37(2)15-12-25)34-23(38)18-8-5-4-6-9-18/h4-10,13,17H,3,11-12,14-16H2,1-2H3,(H,30,36)(H,34,38)(H2,31,32,33,35).

What are the key properties of N-[4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylpiperidin-4-yl]benzamide?

N-[4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylpiperidin-4-yl]benzamide has a molecular weight of 592.65 g/mol, XLogP of 3.53, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylpiperidin-4-yl]benzamide is sourced from PubChem (CID 140564556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).