N-[(1R,2S)-2-[[5-[amino(difluoro)methyl]-2-(5-chloro-2-methoxy-4-propanoylanilino)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide;N-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;5-methoxy-N-(2-methoxyethyl)-2-methyl-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C76H104Cl2F8N16O10S3 — CID 158572587

About N-[(1R,2S)-2-[[5-[amino(difluoro)methyl]-2-(5-chloro-2-methoxy-4-propanoylanilino)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide;N-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;5-methoxy-N-(2-methoxyethyl)-2-methyl-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

N-[(1R,2S)-2-[[5-[amino(difluoro)methyl]-2-(5-chloro-2-methoxy-4-propanoylanilino)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide;N-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;5-methoxy-N-(2-methoxyethyl)-2-methyl-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 158572587) has the molecular formula C76H104Cl2F8N16O10S3 and a molecular weight of 1720.86 g/mol. Its IUPAC name is N-[(1R,2S)-2-[[5-[amino(difluoro)methyl]-2-(5-chloro-2-methoxy-4-propanoylanilino)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide;N-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;5-methoxy-N-(2-methoxyethyl)-2-methyl-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-2-[[5-[amino(difluoro)methyl]-2-(5-chloro-2-methoxy-4-propanoylanilino)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide;N-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;5-methoxy-N-(2-methoxyethyl)-2-methyl-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• PubChem CID: 158572587
• Molecular Formula: C76H104Cl2F8N16O10S3
• Molecular Weight: 1720.86 g/mol
• Exact Mass: 1718.65
• IUPAC Name: N-[(1R,2S)-2-[[5-[amino(difluoro)methyl]-2-(5-chloro-2-methoxy-4-propanoylanilino)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide;N-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;5-methoxy-N-(2-methoxyethyl)-2-methyl-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• SMILES: C=S(C)(=O)N(C)[C@@H]1CCCC[C@H]1Cc1nc(Nc2cc(C)c(C(=O)NCCOC)cc2OC)ncc1C(F)(F)F.C=S(C)(=O)N(C)[C@@H]1CCC[C@H]1Cc1nc(Nc2cc(Cl)c(N3CCNCC3)cc2OC)ncc1C(F)(F)F.CCC(=O)c1cc(OC)c(Nc2ncc(C(N)(F)F)c(C[C@@H]3CCCC[C@H]3N(C)S(C)(=O)=O)n2)cc1Cl
• InChI: InChI=1S/C27H38F3N5O4S.C25H34ClF3N6O2S.C24H32ClF2N5O4S/c1-17-13-22(24(39-4)15-19(17)25(36)31-11-12-38-3)34-26-32-16-20(27(28,29)30)21(33-26)14-18-9-7-8-10-23(18)35(2)40(5,6)37;1-34(38(3,4)36)21-7-5-6-16(21)12-19-17(25(27,28)29)15-31-24(32-19)33-20-13-18(26)22(14-23(20)37-2)35-10-8-30-9-11-35;1-5-21(33)15-11-22(36-3)19(12-17(15)25)31-23-29-13-16(24(26,27)28)18(30-23)10-14-8-6-7-9-20(14)32(2)37(4,34)35/h13,15-16,18,23H,5,7-12,14H2,1-4,6H3,(H,31,36)(H,32,33,34);13-16,21,30H,3,5-12H2,1-2,4H3,(H,31,32,33);11-14,20H,5-10,28H2,1-4H3,(H,29,30,31)/t18-,23+,40?;16-,21+,38?;14-,20+/m000/s1
• InChIKey: HSGPYSITEDBHFH-QVPOMPQGSA-N
• XLogP: 12.92
• TPSA: 315.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 29
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1720.86
LogP ≤ 5	12.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[[5-[amino(difluoro)methyl]-2-(5-chloro-2-methoxy-4-propanoylanilino)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide;N-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;5-methoxy-N-(2-methoxyethyl)-2-methyl-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The IUPAC name of N-[(1R,2S)-2-[[5-[amino(difluoro)methyl]-2-(5-chloro-2-methoxy-4-propanoylanilino)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide;N-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;5-methoxy-N-(2-methoxyethyl)-2-methyl-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 158572587) is N-[(1R,2S)-2-[[5-[amino(difluoro)methyl]-2-(5-chloro-2-methoxy-4-propanoylanilino)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide;N-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;5-methoxy-N-(2-methoxyethyl)-2-methyl-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for N-[(1R,2S)-2-[[5-[amino(difluoro)methyl]-2-(5-chloro-2-methoxy-4-propanoylanilino)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide;N-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;5-methoxy-N-(2-methoxyethyl)-2-methyl-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for N-[(1R,2S)-2-[[5-[amino(difluoro)methyl]-2-(5-chloro-2-methoxy-4-propanoylanilino)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide;N-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;5-methoxy-N-(2-methoxyethyl)-2-methyl-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is C=S(C)(=O)N(C)[C@@H]1CCCC[C@H]1Cc1nc(Nc2cc(C)c(C(=O)NCCOC)cc2OC)ncc1C(F)(F)F.C=S(C)(=O)N(C)[C@@H]1CCC[C@H]1Cc1nc(Nc2cc(Cl)c(N3CCNCC3)cc2OC)ncc1C(F)(F)F.CCC(=O)c1cc(OC)c(Nc2ncc(C(N)(F)F)c(C[C@@H]3CCCC[C@H]3N(C)S(C)(=O)=O)n2)cc1Cl.

What is the InChIKey of N-[(1R,2S)-2-[[5-[amino(difluoro)methyl]-2-(5-chloro-2-methoxy-4-propanoylanilino)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide;N-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;5-methoxy-N-(2-methoxyethyl)-2-methyl-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The InChIKey is HSGPYSITEDBHFH-QVPOMPQGSA-N. The full InChI is InChI=1S/C27H38F3N5O4S.C25H34ClF3N6O2S.C24H32ClF2N5O4S/c1-17-13-22(24(39-4)15-19(17)25(36)31-11-12-38-3)34-26-32-16-20(27(28,29)30)21(33-26)14-18-9-7-8-10-23(18)35(2)40(5,6)37;1-34(38(3,4)36)21-7-5-6-16(21)12-19-17(25(27,28)29)15-31-24(32-19)33-20-13-18(26)22(14-23(20)37-2)35-10-8-30-9-11-35;1-5-21(33)15-11-22(36-3)19(12-17(15)25)31-23-29-13-16(24(26,27)28)18(30-23)10-14-8-6-7-9-20(14)32(2)37(4,34)35/h13,15-16,18,23H,5,7-12,14H2,1-4,6H3,(H,31,36)(H,32,33,34);13-16,21,30H,3,5-12H2,1-2,4H3,(H,31,32,33);11-14,20H,5-10,28H2,1-4H3,(H,29,30,31)/t18-,23+,40?;16-,21+,38?;14-,20+/m000/s1.

What are the key properties of N-[(1R,2S)-2-[[5-[amino(difluoro)methyl]-2-(5-chloro-2-methoxy-4-propanoylanilino)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide;N-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;5-methoxy-N-(2-methoxyethyl)-2-methyl-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

N-[(1R,2S)-2-[[5-[amino(difluoro)methyl]-2-(5-chloro-2-methoxy-4-propanoylanilino)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide;N-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;5-methoxy-N-(2-methoxyethyl)-2-methyl-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 1720.86 g/mol, XLogP of 12.92, 29 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-2-[[5-[amino(difluoro)methyl]-2-(5-chloro-2-methoxy-4-propanoylanilino)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide;N-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;5-methoxy-N-(2-methoxyethyl)-2-methyl-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 158572587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).