2-[(11-chloro-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-(2-chloropyrimidin-5-yl)-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-[[11-(2-chloropyrimidin-5-yl)-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]methoxy]ethyl-trimethylsilane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile

C64H70BCl3N16O7Si2 — CID 159778229

About 2-[(11-chloro-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-(2-chloropyrimidin-5-yl)-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-[[11-(2-chloropyrimidin-5-yl)-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]methoxy]ethyl-trimethylsilane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile

2-[(11-chloro-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-(2-chloropyrimidin-5-yl)-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-[[11-(2-chloropyrimidin-5-yl)-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]methoxy]ethyl-trimethylsilane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile (PubChem CID 159778229) has the molecular formula C64H70BCl3N16O7Si2 and a molecular weight of 1348.71 g/mol. Its IUPAC name is 2-[(11-chloro-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-(2-chloropyrimidin-5-yl)-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-[[11-(2-chloropyrimidin-5-yl)-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]methoxy]ethyl-trimethylsilane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 2-[(11-chloro-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-(2-chloropyrimidin-5-yl)-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-[[11-(2-chloropyrimidin-5-yl)-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]methoxy]ethyl-trimethylsilane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile
• PubChem CID: 159778229
• Molecular Formula: C64H70BCl3N16O7Si2
• Molecular Weight: 1348.71 g/mol
• Exact Mass: 1346.43
• IUPAC Name: 2-[(11-chloro-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-(2-chloropyrimidin-5-yl)-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-[[11-(2-chloropyrimidin-5-yl)-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]methoxy]ethyl-trimethylsilane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile
• SMILES: CC1(C)OB(c2cnc(C#N)nc2)OC1(C)C.COc1cc2[nH]c3nc(-c4cnc(Cl)nc4)ccc3c2cn1.COc1cc2c(cn1)c1ccc(-c3cnc(Cl)nc3)nc1n2COCC[Si](C)(C)C.COc1cc2c(cn1)c1ccc(Cl)nc1n2COCC[Si](C)(C)C
• InChI: InChI=1S/C21H24ClN5O2Si.C17H22ClN3O2Si.C15H10ClN5O.C11H14BN3O2/c1-28-19-9-18-16(12-23-19)15-5-6-17(14-10-24-21(22)25-11-14)26-20(15)27(18)13-29-7-8-30(2,3)4;1-22-16-9-14-13(10-19-16)12-5-6-15(18)20-17(12)21(14)11-23-7-8-24(2,3)4;1-22-13-4-12-10(7-17-13)9-2-3-11(20-14(9)21-12)8-5-18-15(16)19-6-8;1-10(2)11(3,4)17-12(16-10)8-6-14-9(5-13)15-7-8/h5-6,9-12H,7-8,13H2,1-4H3;5-6,9-10H,7-8,11H2,1-4H3;2-7H,1H3,(H,20,21);6-7H,1-4H3
• InChIKey: NHADTKHPRPJQSV-UHFFFAOYSA-N
• XLogP: 13.45
• TPSA: 268.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1348.71
LogP ≤ 5	13.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(11-chloro-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-(2-chloropyrimidin-5-yl)-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-[[11-(2-chloropyrimidin-5-yl)-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]methoxy]ethyl-trimethylsilane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile?

The IUPAC name of 2-[(11-chloro-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-(2-chloropyrimidin-5-yl)-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-[[11-(2-chloropyrimidin-5-yl)-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]methoxy]ethyl-trimethylsilane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile (CID 159778229) is 2-[(11-chloro-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-(2-chloropyrimidin-5-yl)-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-[[11-(2-chloropyrimidin-5-yl)-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]methoxy]ethyl-trimethylsilane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile.

What is the SMILES notation for 2-[(11-chloro-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-(2-chloropyrimidin-5-yl)-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-[[11-(2-chloropyrimidin-5-yl)-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]methoxy]ethyl-trimethylsilane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile?

The canonical SMILES for 2-[(11-chloro-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-(2-chloropyrimidin-5-yl)-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-[[11-(2-chloropyrimidin-5-yl)-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]methoxy]ethyl-trimethylsilane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile is CC1(C)OB(c2cnc(C#N)nc2)OC1(C)C.COc1cc2[nH]c3nc(-c4cnc(Cl)nc4)ccc3c2cn1.COc1cc2c(cn1)c1ccc(-c3cnc(Cl)nc3)nc1n2COCC[Si](C)(C)C.COc1cc2c(cn1)c1ccc(Cl)nc1n2COCC[Si](C)(C)C.

What is the InChIKey of 2-[(11-chloro-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-(2-chloropyrimidin-5-yl)-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-[[11-(2-chloropyrimidin-5-yl)-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]methoxy]ethyl-trimethylsilane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile?

The InChIKey is NHADTKHPRPJQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O2Si.C17H22ClN3O2Si.C15H10ClN5O.C11H14BN3O2/c1-28-19-9-18-16(12-23-19)15-5-6-17(14-10-24-21(22)25-11-14)26-20(15)27(18)13-29-7-8-30(2,3)4;1-22-16-9-14-13(10-19-16)12-5-6-15(18)20-17(12)21(14)11-23-7-8-24(2,3)4;1-22-13-4-12-10(7-17-13)9-2-3-11(20-14(9)21-12)8-5-18-15(16)19-6-8;1-10(2)11(3,4)17-12(16-10)8-6-14-9(5-13)15-7-8/h5-6,9-12H,7-8,13H2,1-4H3;5-6,9-10H,7-8,11H2,1-4H3;2-7H,1H3,(H,20,21);6-7H,1-4H3.

What are the key properties of 2-[(11-chloro-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-(2-chloropyrimidin-5-yl)-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-[[11-(2-chloropyrimidin-5-yl)-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]methoxy]ethyl-trimethylsilane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile?

2-[(11-chloro-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-(2-chloropyrimidin-5-yl)-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-[[11-(2-chloropyrimidin-5-yl)-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]methoxy]ethyl-trimethylsilane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile has a molecular weight of 1348.71 g/mol, XLogP of 13.45, 16 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(11-chloro-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-(2-chloropyrimidin-5-yl)-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-[[11-(2-chloropyrimidin-5-yl)-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]methoxy]ethyl-trimethylsilane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile is sourced from PubChem (CID 159778229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).