N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[4-[(dimethylamino)methyl]-2-methoxyphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;(2R)-N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpyrrolidine-2-carboxamide

C80H114F9N17O8S3 — CID 157395759

About N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[4-[(dimethylamino)methyl]-2-methoxyphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;(2R)-N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpyrrolidine-2-carboxamide

N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[4-[(dimethylamino)methyl]-2-methoxyphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;(2R)-N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpyrrolidine-2-carboxamide (PubChem CID 157395759) has the molecular formula C80H114F9N17O8S3 and a molecular weight of 1709.09 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[4-[(dimethylamino)methyl]-2-methoxyphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;(2R)-N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[4-[(dimethylamino)methyl]-2-methoxyphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;(2R)-N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpyrrolidine-2-carboxamide
• PubChem CID: 157395759
• Molecular Formula: C80H114F9N17O8S3
• Molecular Weight: 1709.09 g/mol
• Exact Mass: 1707.81
• IUPAC Name: N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[4-[(dimethylamino)methyl]-2-methoxyphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;(2R)-N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpyrrolidine-2-carboxamide
• SMILES: C=S(C)(=O)N(C)[C@@H]1CCCC[C@H]1Cc1nc(Nc2cc(C(=O)NCCN(C)C)ccc2OC)ncc1C(F)(F)F.C=S(C)(=O)N(C)[C@@H]1CCCC[C@H]1Cc1nc(Nc2ccc(CN(C)C)cc2OC)ncc1C(F)(F)F.C=S(C)(=O)N(C)[C@@H]1CCCC[C@H]1Cc1nc(Nc2ccc(NC(=O)[C@H]3CCCN3C)cc2OC)ncc1C(F)(F)F
• InChI: InChI=1S/C28H39F3N6O3S.C27H39F3N6O3S.C25H36F3N5O2S/c1-36-14-8-11-24(36)26(38)33-19-12-13-21(25(16-19)40-3)34-27-32-17-20(28(29,30)31)22(35-27)15-18-9-6-7-10-23(18)37(2)41(4,5)39;1-35(2)14-13-31-25(37)19-11-12-24(39-4)22(16-19)34-26-32-17-20(27(28,29)30)21(33-26)15-18-9-7-8-10-23(18)36(3)40(5,6)38;1-32(2)16-17-11-12-20(23(13-17)35-4)30-24-29-15-19(25(26,27)28)21(31-24)14-18-9-7-8-10-22(18)33(3)36(5,6)34/h12-13,16-18,23-24H,4,6-11,14-15H2,1-3,5H3,(H,33,38)(H,32,34,35);11-12,16-18,23H,5,7-10,13-15H2,1-4,6H3,(H,31,37)(H,32,33,34);11-13,15,18,22H,5,7-10,14,16H2,1-4,6H3,(H,29,30,31)/t18-,23+,24+,41?;18-,23+,40?;18-,22+,36?/m000/s1
• InChIKey: BMOAGKDIMNCREW-WKRCYVBJSA-N
• XLogP: 13.01
• TPSA: 269.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 29
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1709.09
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[4-[(dimethylamino)methyl]-2-methoxyphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;(2R)-N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpyrrolidine-2-carboxamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[4-[(dimethylamino)methyl]-2-methoxyphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;(2R)-N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpyrrolidine-2-carboxamide (CID 157395759) is N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[4-[(dimethylamino)methyl]-2-methoxyphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;(2R)-N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[4-[(dimethylamino)methyl]-2-methoxyphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;(2R)-N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpyrrolidine-2-carboxamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[4-[(dimethylamino)methyl]-2-methoxyphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;(2R)-N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpyrrolidine-2-carboxamide is C=S(C)(=O)N(C)[C@@H]1CCCC[C@H]1Cc1nc(Nc2cc(C(=O)NCCN(C)C)ccc2OC)ncc1C(F)(F)F.C=S(C)(=O)N(C)[C@@H]1CCCC[C@H]1Cc1nc(Nc2ccc(CN(C)C)cc2OC)ncc1C(F)(F)F.C=S(C)(=O)N(C)[C@@H]1CCCC[C@H]1Cc1nc(Nc2ccc(NC(=O)[C@H]3CCCN3C)cc2OC)ncc1C(F)(F)F.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[4-[(dimethylamino)methyl]-2-methoxyphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;(2R)-N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpyrrolidine-2-carboxamide?

The InChIKey is BMOAGKDIMNCREW-WKRCYVBJSA-N. The full InChI is InChI=1S/C28H39F3N6O3S.C27H39F3N6O3S.C25H36F3N5O2S/c1-36-14-8-11-24(36)26(38)33-19-12-13-21(25(16-19)40-3)34-27-32-17-20(28(29,30)31)22(35-27)15-18-9-6-7-10-23(18)37(2)41(4,5)39;1-35(2)14-13-31-25(37)19-11-12-24(39-4)22(16-19)34-26-32-17-20(27(28,29)30)21(33-26)15-18-9-7-8-10-23(18)36(3)40(5,6)38;1-32(2)16-17-11-12-20(23(13-17)35-4)30-24-29-15-19(25(26,27)28)21(31-24)14-18-9-7-8-10-22(18)33(3)36(5,6)34/h12-13,16-18,23-24H,4,6-11,14-15H2,1-3,5H3,(H,33,38)(H,32,34,35);11-12,16-18,23H,5,7-10,13-15H2,1-4,6H3,(H,31,37)(H,32,33,34);11-13,15,18,22H,5,7-10,14,16H2,1-4,6H3,(H,29,30,31)/t18-,23+,24+,41?;18-,23+,40?;18-,22+,36?/m000/s1.

What are the key properties of N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[4-[(dimethylamino)methyl]-2-methoxyphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;(2R)-N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpyrrolidine-2-carboxamide?

N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[4-[(dimethylamino)methyl]-2-methoxyphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;(2R)-N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpyrrolidine-2-carboxamide has a molecular weight of 1709.09 g/mol, XLogP of 13.01, 29 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[4-[(dimethylamino)methyl]-2-methoxyphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;(2R)-N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 157395759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).