tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[8-(2-trimethylsilylethoxymethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]pyrimidin-2-yl]piperazine-1-carboxylate;2-[(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane

C88H116BClN20O10Si2 — CID 165029029

About tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[8-(2-trimethylsilylethoxymethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]pyrimidin-2-yl]piperazine-1-carboxylate;2-[(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane

tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[8-(2-trimethylsilylethoxymethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]pyrimidin-2-yl]piperazine-1-carboxylate;2-[(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane (PubChem CID 165029029) has the molecular formula C88H116BClN20O10Si2 and a molecular weight of 1716.46 g/mol. Its IUPAC name is tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[8-(2-trimethylsilylethoxymethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]pyrimidin-2-yl]piperazine-1-carboxylate;2-[(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane.

Molecular Properties

• Compound Name: tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[8-(2-trimethylsilylethoxymethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]pyrimidin-2-yl]piperazine-1-carboxylate;2-[(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane
• PubChem CID: 165029029
• Molecular Formula: C88H116BClN20O10Si2
• Molecular Weight: 1716.46 g/mol
• Exact Mass: 1714.85
• IUPAC Name: tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[8-(2-trimethylsilylethoxymethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]pyrimidin-2-yl]piperazine-1-carboxylate;2-[(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.CC(C)(C)OC(=O)N1CCN(c2ncc(-c3ccc4c(n3)[nH]c3ccncc34)cn2)CC1.CC(C)(C)OC(=O)N1CCN(c2ncc(-c3ccc4c5cnccc5n(COCC[Si](C)(C)C)c4n3)cn2)CC1.C[Si](C)(C)CCOCn1c2ccncc2c2ccc(Cl)nc21
• InChI: InChI=1S/C29H39N7O3Si.C23H25N7O2.C20H32BN3O4.C16H20ClN3OSi/c1-29(2,3)39-28(37)35-13-11-34(12-14-35)27-31-17-21(18-32-27)24-8-7-22-23-19-30-10-9-25(23)36(26(22)33-24)20-38-15-16-40(4,5)6;1-23(2,3)32-22(31)30-10-8-29(9-11-30)21-25-12-15(13-26-21)18-5-4-16-17-14-24-7-6-19(17)28-20(16)27-18;1-18(2,3)26-17(25)24-12-10-23(11-13-24)16-9-8-15(14-22-16)21-27-19(4,5)20(6,7)28-21;1-22(2,3)9-8-21-11-20-14-6-7-18-10-13(14)12-4-5-15(17)19-16(12)20/h7-10,17-19H,11-16,20H2,1-6H3;4-7,12-14H,8-11H2,1-3H3,(H,27,28);8-9,14H,10-13H2,1-7H3;4-7,10H,8-9,11H2,1-3H3
• InChIKey: MISUDRMOFZCOMG-UHFFFAOYSA-N
• XLogP: 16.02
• TPSA: 302.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1716.46
LogP ≤ 5	16.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[8-(2-trimethylsilylethoxymethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]pyrimidin-2-yl]piperazine-1-carboxylate;2-[(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane?

The IUPAC name of tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[8-(2-trimethylsilylethoxymethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]pyrimidin-2-yl]piperazine-1-carboxylate;2-[(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane (CID 165029029) is tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[8-(2-trimethylsilylethoxymethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]pyrimidin-2-yl]piperazine-1-carboxylate;2-[(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane.

What is the SMILES notation for tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[8-(2-trimethylsilylethoxymethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]pyrimidin-2-yl]piperazine-1-carboxylate;2-[(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane?

The canonical SMILES for tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[8-(2-trimethylsilylethoxymethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]pyrimidin-2-yl]piperazine-1-carboxylate;2-[(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane is CC(C)(C)OC(=O)N1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.CC(C)(C)OC(=O)N1CCN(c2ncc(-c3ccc4c(n3)[nH]c3ccncc34)cn2)CC1.CC(C)(C)OC(=O)N1CCN(c2ncc(-c3ccc4c5cnccc5n(COCC[Si](C)(C)C)c4n3)cn2)CC1.C[Si](C)(C)CCOCn1c2ccncc2c2ccc(Cl)nc21.

What is the InChIKey of tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[8-(2-trimethylsilylethoxymethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]pyrimidin-2-yl]piperazine-1-carboxylate;2-[(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane?

The InChIKey is MISUDRMOFZCOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O3Si.C23H25N7O2.C20H32BN3O4.C16H20ClN3OSi/c1-29(2,3)39-28(37)35-13-11-34(12-14-35)27-31-17-21(18-32-27)24-8-7-22-23-19-30-10-9-25(23)36(26(22)33-24)20-38-15-16-40(4,5)6;1-23(2,3)32-22(31)30-10-8-29(9-11-30)21-25-12-15(13-26-21)18-5-4-16-17-14-24-7-6-19(17)28-20(16)27-18;1-18(2,3)26-17(25)24-12-10-23(11-13-24)16-9-8-15(14-22-16)21-27-19(4,5)20(6,7)28-21;1-22(2,3)9-8-21-11-20-14-6-7-18-10-13(14)12-4-5-15(17)19-16(12)20/h7-10,17-19H,11-16,20H2,1-6H3;4-7,12-14H,8-11H2,1-3H3,(H,27,28);8-9,14H,10-13H2,1-7H3;4-7,10H,8-9,11H2,1-3H3.

What are the key properties of tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[8-(2-trimethylsilylethoxymethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]pyrimidin-2-yl]piperazine-1-carboxylate;2-[(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane?

tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[8-(2-trimethylsilylethoxymethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]pyrimidin-2-yl]piperazine-1-carboxylate;2-[(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane has a molecular weight of 1716.46 g/mol, XLogP of 16.02, 16 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[8-(2-trimethylsilylethoxymethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]pyrimidin-2-yl]piperazine-1-carboxylate;2-[(11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 165029029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).