tert-butyl 4-[6-bromo-2-(3-fluoroanilino)quinazolin-7-yl]oxypiperidine-1-carboxylate;tert-butyl 4-[2-(3-fluoroanilino)-6-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate;methane;methyl 2-bromo-1,3-thiazole-4-carboxylate;methyl 2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C95H116B3Br2F3N14O17S2 — CID 158068703

About tert-butyl 4-[6-bromo-2-(3-fluoroanilino)quinazolin-7-yl]oxypiperidine-1-carboxylate;tert-butyl 4-[2-(3-fluoroanilino)-6-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate;methane;methyl 2-bromo-1,3-thiazole-4-carboxylate;methyl 2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

tert-butyl 4-[6-bromo-2-(3-fluoroanilino)quinazolin-7-yl]oxypiperidine-1-carboxylate;tert-butyl 4-[2-(3-fluoroanilino)-6-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate;methane;methyl 2-bromo-1,3-thiazole-4-carboxylate;methyl 2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158068703) has the molecular formula C95H116B3Br2F3N14O17S2 and a molecular weight of 2039.43 g/mol. Its IUPAC name is tert-butyl 4-[6-bromo-2-(3-fluoroanilino)quinazolin-7-yl]oxypiperidine-1-carboxylate;tert-butyl 4-[2-(3-fluoroanilino)-6-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate;methane;methyl 2-bromo-1,3-thiazole-4-carboxylate;methyl 2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: tert-butyl 4-[6-bromo-2-(3-fluoroanilino)quinazolin-7-yl]oxypiperidine-1-carboxylate;tert-butyl 4-[2-(3-fluoroanilino)-6-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate;methane;methyl 2-bromo-1,3-thiazole-4-carboxylate;methyl 2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158068703
• Molecular Formula: C95H116B3Br2F3N14O17S2
• Molecular Weight: 2039.43 g/mol
• Exact Mass: 2036.67
• IUPAC Name: tert-butyl 4-[6-bromo-2-(3-fluoroanilino)quinazolin-7-yl]oxypiperidine-1-carboxylate;tert-butyl 4-[2-(3-fluoroanilino)-6-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate;methane;methyl 2-bromo-1,3-thiazole-4-carboxylate;methyl 2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: C.CC(C)(C)OC(=O)N1CCC(Oc2cc3nc(Nc4cccc(F)c4)ncc3cc2Br)CC1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1OB(c2cc3cnc(Nc4cccc(F)c4)nc3cc2OC2CCN(C(=O)OC(C)(C)C)CC2)OC1(C)C.COC(=O)c1csc(-c2cc3cnc(Nc4cccc(F)c4)nc3cc2OC2CCNCC2)n1.COC(=O)c1csc(Br)n1
• InChI: InChI=1S/C29H36BFN4O5.C24H26BrFN4O3.C24H22FN5O3S.C12H24B2O4.C5H4BrNO2S.CH4/c1-18-29(5,6)40-30(39-18)23-14-19-17-32-26(33-21-9-7-8-20(31)15-21)34-24(19)16-25(23)37-22-10-12-35(13-11-22)27(36)38-28(2,3)4;1-24(2,3)33-23(31)30-9-7-18(8-10-30)32-21-13-20-15(11-19(21)25)14-27-22(29-20)28-17-6-4-5-16(26)12-17;1-32-23(31)20-13-34-22(29-20)18-9-14-12-27-24(28-16-4-2-3-15(25)10-16)30-19(14)11-21(18)33-17-5-7-26-8-6-17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-9-4(8)3-2-10-5(6)7-3;/h7-9,14-18,22H,10-13H2,1-6H3,(H,32,33,34);4-6,11-14,18H,7-10H2,1-3H3,(H,27,28,29);2-4,9-13,17,26H,5-8H2,1H3,(H,27,28,30);1-8H3;2H,1H3;1H4
• InChIKey: FLOAZUPJLLCHBG-UHFFFAOYSA-N
• XLogP: 20.38
• TPSA: 345.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 17
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2039.43
LogP ≤ 5	20.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-bromo-2-(3-fluoroanilino)quinazolin-7-yl]oxypiperidine-1-carboxylate;tert-butyl 4-[2-(3-fluoroanilino)-6-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate;methane;methyl 2-bromo-1,3-thiazole-4-carboxylate;methyl 2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of tert-butyl 4-[6-bromo-2-(3-fluoroanilino)quinazolin-7-yl]oxypiperidine-1-carboxylate;tert-butyl 4-[2-(3-fluoroanilino)-6-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate;methane;methyl 2-bromo-1,3-thiazole-4-carboxylate;methyl 2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158068703) is tert-butyl 4-[6-bromo-2-(3-fluoroanilino)quinazolin-7-yl]oxypiperidine-1-carboxylate;tert-butyl 4-[2-(3-fluoroanilino)-6-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate;methane;methyl 2-bromo-1,3-thiazole-4-carboxylate;methyl 2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for tert-butyl 4-[6-bromo-2-(3-fluoroanilino)quinazolin-7-yl]oxypiperidine-1-carboxylate;tert-butyl 4-[2-(3-fluoroanilino)-6-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate;methane;methyl 2-bromo-1,3-thiazole-4-carboxylate;methyl 2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for tert-butyl 4-[6-bromo-2-(3-fluoroanilino)quinazolin-7-yl]oxypiperidine-1-carboxylate;tert-butyl 4-[2-(3-fluoroanilino)-6-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate;methane;methyl 2-bromo-1,3-thiazole-4-carboxylate;methyl 2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is C.CC(C)(C)OC(=O)N1CCC(Oc2cc3nc(Nc4cccc(F)c4)ncc3cc2Br)CC1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1OB(c2cc3cnc(Nc4cccc(F)c4)nc3cc2OC2CCN(C(=O)OC(C)(C)C)CC2)OC1(C)C.COC(=O)c1csc(-c2cc3cnc(Nc4cccc(F)c4)nc3cc2OC2CCNCC2)n1.COC(=O)c1csc(Br)n1.

What is the InChIKey of tert-butyl 4-[6-bromo-2-(3-fluoroanilino)quinazolin-7-yl]oxypiperidine-1-carboxylate;tert-butyl 4-[2-(3-fluoroanilino)-6-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate;methane;methyl 2-bromo-1,3-thiazole-4-carboxylate;methyl 2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is FLOAZUPJLLCHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36BFN4O5.C24H26BrFN4O3.C24H22FN5O3S.C12H24B2O4.C5H4BrNO2S.CH4/c1-18-29(5,6)40-30(39-18)23-14-19-17-32-26(33-21-9-7-8-20(31)15-21)34-24(19)16-25(23)37-22-10-12-35(13-11-22)27(36)38-28(2,3)4;1-24(2,3)33-23(31)30-9-7-18(8-10-30)32-21-13-20-15(11-19(21)25)14-27-22(29-20)28-17-6-4-5-16(26)12-17;1-32-23(31)20-13-34-22(29-20)18-9-14-12-27-24(28-16-4-2-3-15(25)10-16)30-19(14)11-21(18)33-17-5-7-26-8-6-17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-9-4(8)3-2-10-5(6)7-3;/h7-9,14-18,22H,10-13H2,1-6H3,(H,32,33,34);4-6,11-14,18H,7-10H2,1-3H3,(H,27,28,29);2-4,9-13,17,26H,5-8H2,1H3,(H,27,28,30);1-8H3;2H,1H3;1H4.

What are the key properties of tert-butyl 4-[6-bromo-2-(3-fluoroanilino)quinazolin-7-yl]oxypiperidine-1-carboxylate;tert-butyl 4-[2-(3-fluoroanilino)-6-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate;methane;methyl 2-bromo-1,3-thiazole-4-carboxylate;methyl 2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

tert-butyl 4-[6-bromo-2-(3-fluoroanilino)quinazolin-7-yl]oxypiperidine-1-carboxylate;tert-butyl 4-[2-(3-fluoroanilino)-6-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate;methane;methyl 2-bromo-1,3-thiazole-4-carboxylate;methyl 2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 2039.43 g/mol, XLogP of 20.38, 17 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-bromo-2-(3-fluoroanilino)quinazolin-7-yl]oxypiperidine-1-carboxylate;tert-butyl 4-[2-(3-fluoroanilino)-6-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate;methane;methyl 2-bromo-1,3-thiazole-4-carboxylate;methyl 2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158068703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).