N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1R,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C25H36F3N7O4S — CID 46916627

About N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1R,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1R,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 46916627) has the molecular formula C25H36F3N7O4S and a molecular weight of 587.67 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1R,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1R,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• PubChem CID: 46916627
• Molecular Formula: C25H36F3N7O4S
• Molecular Weight: 587.67 g/mol
• Exact Mass: 587.25
• IUPAC Name: N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1R,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• SMILES: COc1ccc(C(=O)NCCN(C)C)cc1Nc1ncc(C(F)(F)F)c(N[C@@H]2CCCC[C@H]2N(C)S(C)(=O)=O)n1
• InChI: InChI=1S/C25H36F3N7O4S/c1-34(2)13-12-29-23(36)16-10-11-21(39-4)19(14-16)32-24-30-15-17(25(26,27)28)22(33-24)31-18-8-6-7-9-20(18)35(3)40(5,37)38/h10-11,14-15,18,20H,6-9,12-13H2,1-5H3,(H,29,36)(H2,30,31,32,33)/t18-,20-/m1/s1
• InChIKey: YLHCVUKYOBTCNY-UYAOXDASSA-N
• XLogP: 3.15
• TPSA: 128.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.67
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1R,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1R,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 46916627) is N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1R,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1R,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1R,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1ccc(C(=O)NCCN(C)C)cc1Nc1ncc(C(F)(F)F)c(N[C@@H]2CCCC[C@H]2N(C)S(C)(=O)=O)n1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1R,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The InChIKey is YLHCVUKYOBTCNY-UYAOXDASSA-N. The full InChI is InChI=1S/C25H36F3N7O4S/c1-34(2)13-12-29-23(36)16-10-11-21(39-4)19(14-16)32-24-30-15-17(25(26,27)28)22(33-24)31-18-8-6-7-9-20(18)35(3)40(5,37)38/h10-11,14-15,18,20H,6-9,12-13H2,1-5H3,(H,29,36)(H2,30,31,32,33)/t18-,20-/m1/s1.

What are the key properties of N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1R,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1R,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 587.67 g/mol, XLogP of 3.15, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1R,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 46916627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).