4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[ethyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-5-methoxy-2-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C89H133F6N21O9S3 — CID 158705547

About 4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[ethyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-5-methoxy-2-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[ethyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-5-methoxy-2-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 158705547) has the molecular formula C89H133F6N21O9S3 and a molecular weight of 1851.37 g/mol. Its IUPAC name is 4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[ethyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-5-methoxy-2-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[ethyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-5-methoxy-2-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 158705547
• Molecular Formula: C89H133F6N21O9S3
• Molecular Weight: 1851.37 g/mol
• Exact Mass: 1849.97
• IUPAC Name: 4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[ethyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-5-methoxy-2-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: C=S(C)(=O)N(C)[C@@H]1CCCC[C@H]1Cc1nc(Nc2cc(C)c(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(N)(F)F.C=S(C)(=O)N(C)[C@@H]1CCCC[C@H]1Cc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(N)(F)F.C=S(C)(=O)N(CC)[C@@H]1CCCC[C@H]1Cc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(N)(F)F
• InChI: InChI=1S/2C30H45F2N7O3S.C29H43F2N7O3S/c1-19-15-25(27(42-4)17-22(19)28(40)35-21-11-13-38(2)14-12-21)37-29-34-18-23(30(31,32)33)24(36-29)16-20-9-7-8-10-26(20)39(3)43(5,6)41;1-6-39(43(4,5)41)26-10-8-7-9-20(26)17-25-23(30(31,32)33)19-34-29(37-25)36-24-12-11-21(18-27(24)42-3)28(40)35-22-13-15-38(2)16-14-22;1-37-14-12-21(13-15-37)34-27(39)20-10-11-23(26(17-20)41-3)35-28-33-18-22(29(30,31)32)24(36-28)16-19-8-6-7-9-25(19)38(2)42(4,5)40/h15,17-18,20-21,26H,5,7-14,16,33H2,1-4,6H3,(H,35,40)(H,34,36,37);11-12,18-20,22,26H,4,6-10,13-17,33H2,1-3,5H3,(H,35,40)(H,34,36,37);10-11,17-19,21,25H,4,6-9,12-16,32H2,1-3,5H3,(H,34,39)(H,33,35,36)/t2*20-,26+,43?;19-,25+,42?/m000/s1
• InChIKey: IIBJZAXOUSEZLQ-CZPHQURISA-N
• XLogP: 10.76
• TPSA: 377.13 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 31
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1851.37
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[ethyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-5-methoxy-2-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of 4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[ethyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-5-methoxy-2-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 158705547) is 4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[ethyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-5-methoxy-2-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

What is the SMILES notation for 4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[ethyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-5-methoxy-2-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The canonical SMILES for 4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[ethyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-5-methoxy-2-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is C=S(C)(=O)N(C)[C@@H]1CCCC[C@H]1Cc1nc(Nc2cc(C)c(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(N)(F)F.C=S(C)(=O)N(C)[C@@H]1CCCC[C@H]1Cc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(N)(F)F.C=S(C)(=O)N(CC)[C@@H]1CCCC[C@H]1Cc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(N)(F)F.

What is the InChIKey of 4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[ethyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-5-methoxy-2-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The InChIKey is IIBJZAXOUSEZLQ-CZPHQURISA-N. The full InChI is InChI=1S/2C30H45F2N7O3S.C29H43F2N7O3S/c1-19-15-25(27(42-4)17-22(19)28(40)35-21-11-13-38(2)14-12-21)37-29-34-18-23(30(31,32)33)24(36-29)16-20-9-7-8-10-26(20)39(3)43(5,6)41;1-6-39(43(4,5)41)26-10-8-7-9-20(26)17-25-23(30(31,32)33)19-34-29(37-25)36-24-12-11-21(18-27(24)42-3)28(40)35-22-13-15-38(2)16-14-22;1-37-14-12-21(13-15-37)34-27(39)20-10-11-23(26(17-20)41-3)35-28-33-18-22(29(30,31)32)24(36-28)16-19-8-6-7-9-25(19)38(2)42(4,5)40/h15,17-18,20-21,26H,5,7-14,16,33H2,1-4,6H3,(H,35,40)(H,34,36,37);11-12,18-20,22,26H,4,6-10,13-17,33H2,1-3,5H3,(H,35,40)(H,34,36,37);10-11,17-19,21,25H,4,6-9,12-16,32H2,1-3,5H3,(H,34,39)(H,33,35,36)/t2*20-,26+,43?;19-,25+,42?/m000/s1.

What are the key properties of 4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[ethyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-5-methoxy-2-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[ethyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-5-methoxy-2-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 1851.37 g/mol, XLogP of 10.76, 31 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[ethyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-5-methoxy-2-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[5-[amino(difluoro)methyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 158705547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).