4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzonitrile;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine;5-fluoro-4-N-(3-methoxyphenyl)-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-(3-methylphenyl)pyrimidine-4,6-diamine;methyl 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate

C96H76F11N31O4 — CID 159611427

About 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzonitrile;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine;5-fluoro-4-N-(3-methoxyphenyl)-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-(3-methylphenyl)pyrimidine-4,6-diamine;methyl 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate

4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzonitrile;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine;5-fluoro-4-N-(3-methoxyphenyl)-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-(3-methylphenyl)pyrimidine-4,6-diamine;methyl 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate (PubChem CID 159611427) has the molecular formula C96H76F11N31O4 and a molecular weight of 1936.85 g/mol. Its IUPAC name is 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzonitrile;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine;5-fluoro-4-N-(3-methoxyphenyl)-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-(3-methylphenyl)pyrimidine-4,6-diamine;methyl 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

• Compound Name: 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzonitrile;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine;5-fluoro-4-N-(3-methoxyphenyl)-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-(3-methylphenyl)pyrimidine-4,6-diamine;methyl 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate
• PubChem CID: 159611427
• Molecular Formula: C96H76F11N31O4
• Molecular Weight: 1936.85 g/mol
• Exact Mass: 1935.65
• IUPAC Name: 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzonitrile;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine;5-fluoro-4-N-(3-methoxyphenyl)-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-(3-methylphenyl)pyrimidine-4,6-diamine;methyl 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate
• SMILES: COC(=O)c1ccc(Nc2nc(-n3c(C)nc4ccc(F)cc43)nc(N)c2F)cc1.COc1cccc(Nc2nc(-n3c(C)nc4ccccc43)nc(N)c2F)c1.Cc1cccc(Nc2nc(-n3c(C)nc4ccccc43)nc(N)c2F)c1.Cc1nc2ccc(F)cc2n1-c1nc(N)c(F)c(Nc2ccc(C#N)cc2)n1.Cc1nc2ccc(F)cc2n1-c1nc(N)c(F)c(Nc2ccc(OC(F)(F)F)cc2)n1
• InChI: InChI=1S/C20H16F2N6O2.C19H13F5N6O.C19H13F2N7.C19H17FN6O.C19H17FN6/c1-10-24-14-8-5-12(21)9-15(14)28(10)20-26-17(23)16(22)18(27-20)25-13-6-3-11(4-7-13)19(29)30-2;1-9-26-13-7-2-10(20)8-14(13)30(9)18-28-16(25)15(21)17(29-18)27-11-3-5-12(6-4-11)31-19(22,23)24;1-10-24-14-7-4-12(20)8-15(14)28(10)19-26-17(23)16(21)18(27-19)25-13-5-2-11(9-22)3-6-13;1-11-22-14-8-3-4-9-15(14)26(11)19-24-17(21)16(20)18(25-19)23-12-6-5-7-13(10-12)27-2;1-11-6-5-7-13(10-11)23-18-16(20)17(21)24-19(25-18)26-12(2)22-14-8-3-4-9-15(14)26/h3-9H,1-2H3,(H3,23,25,26,27);2-8H,1H3,(H3,25,27,28,29);2-8H,1H3,(H3,23,25,26,27);3-10H,1-2H3,(H3,21,23,24,25);3-10H,1-2H3,(H3,21,23,24,25)
• InChIKey: MMSVXCVZTODREN-UHFFFAOYSA-N
• XLogP: 19.24
• TPSA: 476.80 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 35
• Rotatable Bonds: 18
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1936.85
LogP ≤ 5	19.24
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzonitrile;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine;5-fluoro-4-N-(3-methoxyphenyl)-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-(3-methylphenyl)pyrimidine-4,6-diamine;methyl 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate?

The IUPAC name of 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzonitrile;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine;5-fluoro-4-N-(3-methoxyphenyl)-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-(3-methylphenyl)pyrimidine-4,6-diamine;methyl 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate (CID 159611427) is 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzonitrile;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine;5-fluoro-4-N-(3-methoxyphenyl)-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-(3-methylphenyl)pyrimidine-4,6-diamine;methyl 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate.

What is the SMILES notation for 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzonitrile;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine;5-fluoro-4-N-(3-methoxyphenyl)-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-(3-methylphenyl)pyrimidine-4,6-diamine;methyl 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate?

The canonical SMILES for 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzonitrile;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine;5-fluoro-4-N-(3-methoxyphenyl)-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-(3-methylphenyl)pyrimidine-4,6-diamine;methyl 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(-n3c(C)nc4ccc(F)cc43)nc(N)c2F)cc1.COc1cccc(Nc2nc(-n3c(C)nc4ccccc43)nc(N)c2F)c1.Cc1cccc(Nc2nc(-n3c(C)nc4ccccc43)nc(N)c2F)c1.Cc1nc2ccc(F)cc2n1-c1nc(N)c(F)c(Nc2ccc(C#N)cc2)n1.Cc1nc2ccc(F)cc2n1-c1nc(N)c(F)c(Nc2ccc(OC(F)(F)F)cc2)n1.

What is the InChIKey of 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzonitrile;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine;5-fluoro-4-N-(3-methoxyphenyl)-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-(3-methylphenyl)pyrimidine-4,6-diamine;methyl 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate?

The InChIKey is MMSVXCVZTODREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N6O2.C19H13F5N6O.C19H13F2N7.C19H17FN6O.C19H17FN6/c1-10-24-14-8-5-12(21)9-15(14)28(10)20-26-17(23)16(22)18(27-20)25-13-6-3-11(4-7-13)19(29)30-2;1-9-26-13-7-2-10(20)8-14(13)30(9)18-28-16(25)15(21)17(29-18)27-11-3-5-12(6-4-11)31-19(22,23)24;1-10-24-14-7-4-12(20)8-15(14)28(10)19-26-17(23)16(21)18(27-19)25-13-5-2-11(9-22)3-6-13;1-11-22-14-8-3-4-9-15(14)26(11)19-24-17(21)16(20)18(25-19)23-12-6-5-7-13(10-12)27-2;1-11-6-5-7-13(10-11)23-18-16(20)17(21)24-19(25-18)26-12(2)22-14-8-3-4-9-15(14)26/h3-9H,1-2H3,(H3,23,25,26,27);2-8H,1H3,(H3,25,27,28,29);2-8H,1H3,(H3,23,25,26,27);3-10H,1-2H3,(H3,21,23,24,25);3-10H,1-2H3,(H3,21,23,24,25).

What are the key properties of 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzonitrile;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine;5-fluoro-4-N-(3-methoxyphenyl)-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-(3-methylphenyl)pyrimidine-4,6-diamine;methyl 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate?

4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzonitrile;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine;5-fluoro-4-N-(3-methoxyphenyl)-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-(3-methylphenyl)pyrimidine-4,6-diamine;methyl 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 1936.85 g/mol, XLogP of 19.24, 18 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzonitrile;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine;5-fluoro-4-N-(3-methoxyphenyl)-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-(3-methylphenyl)pyrimidine-4,6-diamine;methyl 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 159611427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).