12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

C110H113F6N23O8 — CID 167705226

About 12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (PubChem CID 167705226) has the molecular formula C110H113F6N23O8 and a molecular weight of 1999.25 g/mol. Its IUPAC name is 12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

Molecular Properties

• Compound Name: 12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• PubChem CID: 167705226
• Molecular Formula: C110H113F6N23O8
• Molecular Weight: 1999.25 g/mol
• Exact Mass: 1997.90
• IUPAC Name: 12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• SMILES: C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(F)c(-c5c(C)ccc6[nH]cnc56)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2C(=O)Nc3c(c4cc(F)c(-c5c(C)ccc6[nH]cnc56)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CCc3c(c4cc(F)c(-c5c(C)ccc6[nH]cnc56)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C37H38F2N8O3.C37H39F2N7O2.C36H36F2N8O3/c1-9-25(48)45-14-24-36(49)44(8)35-33(46(24)13-20(45)7)21-12-22(38)27(26-19(6)10-11-23-31(26)43-15-40-23)28(39)32(21)47(37(35)50)34-29(17(2)3)41-16-42-30(34)18(4)5;1-8-27(47)44-15-22-10-11-23-34(45(22)14-21(44)7)24-13-25(38)29(28-20(6)9-12-26-33(28)43-16-40-26)30(39)35(24)46(37(23)48)36-31(18(2)3)41-17-42-32(36)19(4)5;1-8-24(47)44-13-23-35(48)43-31-33(45(23)12-19(44)7)20-11-21(37)26(25-18(6)9-10-22-30(25)42-14-39-22)27(38)32(20)46(36(31)49)34-28(16(2)3)40-15-41-29(34)17(4)5/h9-12,15-18,20,24H,1,13-14H2,2-8H3,(H,40,43);8-9,12-13,16-19,21-22H,1,10-11,14-15H2,2-7H3,(H,40,43);8-11,14-17,19,23H,1,12-13H2,2-7H3,(H,39,42)(H,43,48)
• InChIKey: YZUMIUFUQWKIKK-UHFFFAOYSA-N
• XLogP: 18.12
• TPSA: 349.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1999.25
LogP ≤ 5	18.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The IUPAC name of 12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (CID 167705226) is 12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

What is the SMILES notation for 12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The canonical SMILES for 12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(F)c(-c5c(C)ccc6[nH]cnc56)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2C(=O)Nc3c(c4cc(F)c(-c5c(C)ccc6[nH]cnc56)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CCc3c(c4cc(F)c(-c5c(C)ccc6[nH]cnc56)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.

What is the InChIKey of 12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The InChIKey is YZUMIUFUQWKIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F2N8O3.C37H39F2N7O2.C36H36F2N8O3/c1-9-25(48)45-14-24-36(49)44(8)35-33(46(24)13-20(45)7)21-12-22(38)27(26-19(6)10-11-23-31(26)43-15-40-23)28(39)32(21)47(37(35)50)34-29(17(2)3)41-16-42-30(34)18(4)5;1-8-27(47)44-15-22-10-11-23-34(45(22)14-21(44)7)24-13-25(38)29(28-20(6)9-12-26-33(28)43-16-40-26)30(39)35(24)46(37(23)48)36-31(18(2)3)41-17-42-32(36)19(4)5;1-8-24(47)44-13-23-35(48)43-31-33(45(23)12-19(44)7)20-11-21(37)26(25-18(6)9-10-22-30(25)42-14-39-22)27(38)32(20)46(36(31)49)34-28(16(2)3)40-15-41-29(34)17(4)5/h9-12,15-18,20,24H,1,13-14H2,2-8H3,(H,40,43);8-9,12-13,16-19,21-22H,1,10-11,14-15H2,2-7H3,(H,40,43);8-11,14-17,19,23H,1,12-13H2,2-7H3,(H,39,42)(H,43,48).

What are the key properties of 12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one has a molecular weight of 1999.25 g/mol, XLogP of 18.12, 15 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is sourced from PubChem (CID 167705226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).