1-[4-amino-6-[4-(difluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-(4-methoxyanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine

C100H75F10N35O3 — CID 161282398

About 1-[4-amino-6-[4-(difluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-(4-methoxyanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine

1-[4-amino-6-[4-(difluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-(4-methoxyanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine (PubChem CID 161282398) has the molecular formula C100H75F10N35O3 and a molecular weight of 2004.92 g/mol. Its IUPAC name is 1-[4-amino-6-[4-(difluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-(4-methoxyanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 1-[4-amino-6-[4-(difluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-(4-methoxyanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine
• PubChem CID: 161282398
• Molecular Formula: C100H75F10N35O3
• Molecular Weight: 2004.92 g/mol
• Exact Mass: 2003.66
• IUPAC Name: 1-[4-amino-6-[4-(difluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-(4-methoxyanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine
• SMILES: COc1ccc(Nc2nc(-n3c(C)nc4cc(C#N)ccc43)nc(N)c2F)cc1.Cc1ccc(Nc2nc(-n3c(C)nc4cc(C#N)ccc43)nc(N)c2F)cc1.Cc1nc2cc(C#N)ccc2n1-c1nc(N)c(F)c(Nc2ccc(C(F)(F)F)cc2)n1.Cc1nc2cc(C#N)ccc2n1-c1nc(N)c(F)c(Nc2ccc(OC(F)F)cc2)n1.[C-]#[N+]c1ccc2nc(C)n(-c3nc(N)c(F)c(Nc4ccc(OC)cc4)n3)c2c1
• InChI: InChI=1S/C20H13F4N7.C20H14F3N7O.2C20H16FN7O.C20H16FN7/c1-10-27-14-8-11(9-25)2-7-15(14)31(10)19-29-17(26)16(21)18(30-19)28-13-5-3-12(4-6-13)20(22,23)24;1-10-26-14-8-11(9-24)2-7-15(14)30(10)20-28-17(25)16(21)18(29-20)27-12-3-5-13(6-4-12)31-19(22)23;1-11-24-15-9-6-13(23-2)10-16(15)28(11)20-26-18(22)17(21)19(27-20)25-12-4-7-14(29-3)8-5-12;1-11-24-15-9-12(10-22)3-8-16(15)28(11)20-26-18(23)17(21)19(27-20)25-13-4-6-14(29-2)7-5-13;1-11-3-6-14(7-4-11)25-19-17(21)18(23)26-20(27-19)28-12(2)24-15-9-13(10-22)5-8-16(15)28/h2-8H,1H3,(H3,26,28,29,30);2-8,19H,1H3,(H3,25,27,28,29);4-10H,1,3H3,(H3,22,25,26,27);3-9H,1-2H3,(H3,23,25,26,27);3-9H,1-2H3,(H3,23,25,26,27)
• InChIKey: VFGNAIFCBMBWGC-UHFFFAOYSA-N
• XLogP: 19.93
• TPSA: 535.46 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 37
• Rotatable Bonds: 19
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2004.92
LogP ≤ 5	19.93
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-6-[4-(difluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-(4-methoxyanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine?

The IUPAC name of 1-[4-amino-6-[4-(difluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-(4-methoxyanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine (CID 161282398) is 1-[4-amino-6-[4-(difluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-(4-methoxyanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine.

What is the SMILES notation for 1-[4-amino-6-[4-(difluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-(4-methoxyanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine?

The canonical SMILES for 1-[4-amino-6-[4-(difluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-(4-methoxyanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine is COc1ccc(Nc2nc(-n3c(C)nc4cc(C#N)ccc43)nc(N)c2F)cc1.Cc1ccc(Nc2nc(-n3c(C)nc4cc(C#N)ccc43)nc(N)c2F)cc1.Cc1nc2cc(C#N)ccc2n1-c1nc(N)c(F)c(Nc2ccc(C(F)(F)F)cc2)n1.Cc1nc2cc(C#N)ccc2n1-c1nc(N)c(F)c(Nc2ccc(OC(F)F)cc2)n1.[C-]#[N+]c1ccc2nc(C)n(-c3nc(N)c(F)c(Nc4ccc(OC)cc4)n3)c2c1.

What is the InChIKey of 1-[4-amino-6-[4-(difluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-(4-methoxyanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine?

The InChIKey is VFGNAIFCBMBWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N7.C20H14F3N7O.2C20H16FN7O.C20H16FN7/c1-10-27-14-8-11(9-25)2-7-15(14)31(10)19-29-17(26)16(21)18(30-19)28-13-5-3-12(4-6-13)20(22,23)24;1-10-26-14-8-11(9-24)2-7-15(14)30(10)20-28-17(25)16(21)18(29-20)27-12-3-5-13(6-4-12)31-19(22)23;1-11-24-15-9-6-13(23-2)10-16(15)28(11)20-26-18(22)17(21)19(27-20)25-12-4-7-14(29-3)8-5-12;1-11-24-15-9-12(10-22)3-8-16(15)28(11)20-26-18(23)17(21)19(27-20)25-13-4-6-14(29-2)7-5-13;1-11-3-6-14(7-4-11)25-19-17(21)18(23)26-20(27-19)28-12(2)24-15-9-13(10-22)5-8-16(15)28/h2-8H,1H3,(H3,26,28,29,30);2-8,19H,1H3,(H3,25,27,28,29);4-10H,1,3H3,(H3,22,25,26,27);3-9H,1-2H3,(H3,23,25,26,27);3-9H,1-2H3,(H3,23,25,26,27).

What are the key properties of 1-[4-amino-6-[4-(difluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-(4-methoxyanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine?

1-[4-amino-6-[4-(difluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-(4-methoxyanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine has a molecular weight of 2004.92 g/mol, XLogP of 19.93, 19 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-amino-6-[4-(difluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-(4-methoxyanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;1-[4-amino-5-fluoro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile;5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 161282398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).