5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-piperidin-4-ylpyrimidin-2-amine;5-[1-[3-[(4-hydroxysulfanylpiperidin-1-yl)methyl]cyclobutyl]piperidin-4-yl]-N-methyl-2-[2-[1-(methylamino)ethenyl]hex-5-enimidoyl]aniline

C51H73F2N11OS — CID 169257697

About 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-piperidin-4-ylpyrimidin-2-amine;5-[1-[3-[(4-hydroxysulfanylpiperidin-1-yl)methyl]cyclobutyl]piperidin-4-yl]-N-methyl-2-[2-[1-(methylamino)ethenyl]hex-5-enimidoyl]aniline

5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-piperidin-4-ylpyrimidin-2-amine;5-[1-[3-[(4-hydroxysulfanylpiperidin-1-yl)methyl]cyclobutyl]piperidin-4-yl]-N-methyl-2-[2-[1-(methylamino)ethenyl]hex-5-enimidoyl]aniline (PubChem CID 169257697) has the molecular formula C51H73F2N11OS and a molecular weight of 926.28 g/mol. Its IUPAC name is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-piperidin-4-ylpyrimidin-2-amine;5-[1-[3-[(4-hydroxysulfanylpiperidin-1-yl)methyl]cyclobutyl]piperidin-4-yl]-N-methyl-2-[2-[1-(methylamino)ethenyl]hex-5-enimidoyl]aniline.

Molecular Properties

• Compound Name: 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-piperidin-4-ylpyrimidin-2-amine;5-[1-[3-[(4-hydroxysulfanylpiperidin-1-yl)methyl]cyclobutyl]piperidin-4-yl]-N-methyl-2-[2-[1-(methylamino)ethenyl]hex-5-enimidoyl]aniline
• PubChem CID: 169257697
• Molecular Formula: C51H73F2N11OS
• Molecular Weight: 926.28 g/mol
• Exact Mass: 925.57
• IUPAC Name: 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-piperidin-4-ylpyrimidin-2-amine;5-[1-[3-[(4-hydroxysulfanylpiperidin-1-yl)methyl]cyclobutyl]piperidin-4-yl]-N-methyl-2-[2-[1-(methylamino)ethenyl]hex-5-enimidoyl]aniline
• SMILES: Cc1nc2c(F)cc(-c3nc(NC4CCNCC4)ncc3F)cc2n1C(C)C.[H]/N=C(/c1ccc(C2CCN(C3CC(CN4CCC(SO)CC4)C3)CC2)cc1NC)C(CCC=C)C(=C)NC
• InChI: InChI=1S/C31H49N5OS.C20H24F2N6/c1-5-6-7-28(22(2)33-3)31(32)29-9-8-25(20-30(29)34-4)24-10-16-36(17-11-24)26-18-23(19-26)21-35-14-12-27(38-37)13-15-35;1-11(2)28-12(3)25-19-15(21)8-13(9-17(19)28)18-16(22)10-24-20(27-18)26-14-4-6-23-7-5-14/h5,8-9,20,23-24,26-28,32-34,37H,1-2,6-7,10-19,21H2,3-4H3;8-11,14,23H,4-7H2,1-3H3,(H,24,26,27)/b32-31+
• InChIKey: JTKITPRBOGZALD-MRRLHAJBSA-N
• XLogP: 9.86
• TPSA: 142.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	926.28
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-piperidin-4-ylpyrimidin-2-amine;5-[1-[3-[(4-hydroxysulfanylpiperidin-1-yl)methyl]cyclobutyl]piperidin-4-yl]-N-methyl-2-[2-[1-(methylamino)ethenyl]hex-5-enimidoyl]aniline?

The IUPAC name of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-piperidin-4-ylpyrimidin-2-amine;5-[1-[3-[(4-hydroxysulfanylpiperidin-1-yl)methyl]cyclobutyl]piperidin-4-yl]-N-methyl-2-[2-[1-(methylamino)ethenyl]hex-5-enimidoyl]aniline (CID 169257697) is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-piperidin-4-ylpyrimidin-2-amine;5-[1-[3-[(4-hydroxysulfanylpiperidin-1-yl)methyl]cyclobutyl]piperidin-4-yl]-N-methyl-2-[2-[1-(methylamino)ethenyl]hex-5-enimidoyl]aniline.

What is the SMILES notation for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-piperidin-4-ylpyrimidin-2-amine;5-[1-[3-[(4-hydroxysulfanylpiperidin-1-yl)methyl]cyclobutyl]piperidin-4-yl]-N-methyl-2-[2-[1-(methylamino)ethenyl]hex-5-enimidoyl]aniline?

The canonical SMILES for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-piperidin-4-ylpyrimidin-2-amine;5-[1-[3-[(4-hydroxysulfanylpiperidin-1-yl)methyl]cyclobutyl]piperidin-4-yl]-N-methyl-2-[2-[1-(methylamino)ethenyl]hex-5-enimidoyl]aniline is Cc1nc2c(F)cc(-c3nc(NC4CCNCC4)ncc3F)cc2n1C(C)C.[H]/N=C(/c1ccc(C2CCN(C3CC(CN4CCC(SO)CC4)C3)CC2)cc1NC)C(CCC=C)C(=C)NC.

What is the InChIKey of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-piperidin-4-ylpyrimidin-2-amine;5-[1-[3-[(4-hydroxysulfanylpiperidin-1-yl)methyl]cyclobutyl]piperidin-4-yl]-N-methyl-2-[2-[1-(methylamino)ethenyl]hex-5-enimidoyl]aniline?

The InChIKey is JTKITPRBOGZALD-MRRLHAJBSA-N. The full InChI is InChI=1S/C31H49N5OS.C20H24F2N6/c1-5-6-7-28(22(2)33-3)31(32)29-9-8-25(20-30(29)34-4)24-10-16-36(17-11-24)26-18-23(19-26)21-35-14-12-27(38-37)13-15-35;1-11(2)28-12(3)25-19-15(21)8-13(9-17(19)28)18-16(22)10-24-20(27-18)26-14-4-6-23-7-5-14/h5,8-9,20,23-24,26-28,32-34,37H,1-2,6-7,10-19,21H2,3-4H3;8-11,14,23H,4-7H2,1-3H3,(H,24,26,27)/b32-31+;.

What are the key properties of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-piperidin-4-ylpyrimidin-2-amine;5-[1-[3-[(4-hydroxysulfanylpiperidin-1-yl)methyl]cyclobutyl]piperidin-4-yl]-N-methyl-2-[2-[1-(methylamino)ethenyl]hex-5-enimidoyl]aniline?

5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-piperidin-4-ylpyrimidin-2-amine;5-[1-[3-[(4-hydroxysulfanylpiperidin-1-yl)methyl]cyclobutyl]piperidin-4-yl]-N-methyl-2-[2-[1-(methylamino)ethenyl]hex-5-enimidoyl]aniline has a molecular weight of 926.28 g/mol, XLogP of 9.86, 17 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-piperidin-4-ylpyrimidin-2-amine;5-[1-[3-[(4-hydroxysulfanylpiperidin-1-yl)methyl]cyclobutyl]piperidin-4-yl]-N-methyl-2-[2-[1-(methylamino)ethenyl]hex-5-enimidoyl]aniline is sourced from PubChem (CID 169257697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).