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

C37H39F2N7O2 — CID 166056662

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-2,5,12-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-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 166056662) has the molecular formula C37H39F2N7O2 and a molecular weight of 651.76 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-2,5,12-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-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: 166056662
• Molecular Formula: C37H39F2N7O2
• Molecular Weight: 651.76 g/mol
• Exact Mass: 651.31
• 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-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• SMILES: 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/C37H39F2N7O2/c1-8-27(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/h8-9,12-13,16-19,21-22H,1,10-11,14-15H2,2-7H3,(H,40,43)
• InChIKey: MQLHGXHCWQSOHB-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 100.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.76
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-2,5,12-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-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 166056662) 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-2,5,12-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-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-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)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-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 MQLHGXHCWQSOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F2N7O2/c1-8-27(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/h8-9,12-13,16-19,21-22H,1,10-11,14-15H2,2-7H3,(H,40,43).

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-2,5,12-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-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 651.76 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is sourced from PubChem (CID 166056662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).