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

C36H36F2N8O3 — CID 166055792

About 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-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 166055792) has the molecular formula C36H36F2N8O3 and a molecular weight of 666.73 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 166055792
• Molecular Formula: C36H36F2N8O3
• Molecular Weight: 666.73 g/mol
• Exact Mass: 666.29
• IUPAC Name: 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
• SMILES: 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
• InChI: InChI=1S/C36H36F2N8O3/c1-8-24(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/h8-11,14-17,19,23H,1,12-13H2,2-7H3,(H,39,42)(H,43,48)
• InChIKey: RIELDSQOMTUUIM-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 129.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.73
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-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?

The IUPAC name of 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 (CID 166055792) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is 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.

What is the InChIKey of 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?

The InChIKey is RIELDSQOMTUUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N8O3/c1-8-24(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/h8-11,14-17,19,23H,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-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-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 666.73 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-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 is sourced from PubChem (CID 166055792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).