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

C26H31F3N8O3S — CID 67100254

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

4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 67100254) has the molecular formula C26H31F3N8O3S and a molecular weight of 592.65 g/mol. Its IUPAC name is 4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 67100254
• Molecular Formula: C26H31F3N8O3S
• Molecular Weight: 592.65 g/mol
• Exact Mass: 592.22
• IUPAC Name: 4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: CCS(=O)(=O)Nc1ncccc1CNc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2)ncc1C(F)(F)F
• InChI: InChI=1S/C26H31F3N8O3S/c1-3-41(39,40)36-22-18(5-4-12-30-22)15-31-23-21(26(27,28)29)16-32-25(35-23)34-19-8-6-17(7-9-19)24(38)33-20-10-13-37(2)14-11-20/h4-9,12,16,20H,3,10-11,13-15H2,1-2H3,(H,30,36)(H,33,38)(H2,31,32,34,35)
• InChIKey: AAHZKAQFLHTMSB-UHFFFAOYSA-N
• XLogP: 3.83
• 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	3.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (CID 67100254) is 4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

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

The canonical SMILES for 4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is CCS(=O)(=O)Nc1ncccc1CNc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2)ncc1C(F)(F)F.

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

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

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

4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 592.65 g/mol, XLogP of 3.83, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 67100254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).