tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-(methylamino)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-4-methyl-5-(trifluoromethyl)pyridin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C103H136B3Br2Cl6F6N23O14 — CID 162089212

About tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-(methylamino)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-4-methyl-5-(trifluoromethyl)pyridin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-(methylamino)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-4-methyl-5-(trifluoromethyl)pyridin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 162089212) has the molecular formula C103H136B3Br2Cl6F6N23O14 and a molecular weight of 2439.32 g/mol. Its IUPAC name is tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-(methylamino)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-4-methyl-5-(trifluoromethyl)pyridin-2-amine;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-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-(methylamino)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-4-methyl-5-(trifluoromethyl)pyridin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 162089212
• Molecular Formula: C103H136B3Br2Cl6F6N23O14
• Molecular Weight: 2439.32 g/mol
• Exact Mass: 2433.73
• IUPAC Name: tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-(methylamino)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-4-methyl-5-(trifluoromethyl)pyridin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC(C)(C)OC(=O)N1CCN(c2nc(Cl)nc3cc(Br)c(Cl)cc23)CC1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CNc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3nc(N)cc(C)c3C(F)(F)F)cc2n1.CNc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)cc2n1.CNc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(Br)cc2n1.Cc1cc(N)nc(Cl)c1C(F)(F)F
• InChI: InChI=1S/C25H29ClF3N7O2.C24H35BClN5O4.C18H23BrClN5O2.C17H19BrCl2N4O2.C12H24B2O4.C7H6ClF3N2/c1-13-10-18(30)33-20(19(13)25(27,28)29)14-12-17-15(11-16(14)26)21(34-22(31-5)32-17)35-6-8-36(9-7-35)23(37)38-24(2,3)4;1-22(2,3)33-21(32)31-11-9-30(10-12-31)19-15-13-17(26)16(14-18(15)28-20(27-8)29-19)25-34-23(4,5)24(6,7)35-25;1-18(2,3)27-17(26)25-7-5-24(6-8-25)15-11-9-13(20)12(19)10-14(11)22-16(21-4)23-15;1-17(2,3)26-16(25)24-6-4-23(5-7-24)14-10-8-12(19)11(18)9-13(10)21-15(20)22-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-3-2-4(12)13-6(8)5(3)7(9,10)11/h10-12H,6-9H2,1-5H3,(H2,30,33)(H,31,32,34);13-14H,9-12H2,1-8H3,(H,27,28,29);9-10H,5-8H2,1-4H3,(H,21,22,23);8-9H,4-7H2,1-3H3;1-8H3;2H,1H3,(H2,12,13)
• InChIKey: ZDJJCJBGEBOZCZ-UHFFFAOYSA-N
• XLogP: 22.83
• TPSA: 403.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 10
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2439.32
LogP ≤ 5	22.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-(methylamino)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-4-methyl-5-(trifluoromethyl)pyridin-2-amine;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-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-(methylamino)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-4-methyl-5-(trifluoromethyl)pyridin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 162089212) is tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-(methylamino)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-4-methyl-5-(trifluoromethyl)pyridin-2-amine;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-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-(methylamino)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-4-methyl-5-(trifluoromethyl)pyridin-2-amine;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-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-(methylamino)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-4-methyl-5-(trifluoromethyl)pyridin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(C)(C)OC(=O)N1CCN(c2nc(Cl)nc3cc(Br)c(Cl)cc23)CC1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CNc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3nc(N)cc(C)c3C(F)(F)F)cc2n1.CNc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)cc2n1.CNc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(Br)cc2n1.Cc1cc(N)nc(Cl)c1C(F)(F)F.

What is the InChIKey of tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-(methylamino)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-4-methyl-5-(trifluoromethyl)pyridin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is ZDJJCJBGEBOZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF3N7O2.C24H35BClN5O4.C18H23BrClN5O2.C17H19BrCl2N4O2.C12H24B2O4.C7H6ClF3N2/c1-13-10-18(30)33-20(19(13)25(27,28)29)14-12-17-15(11-16(14)26)21(34-22(31-5)32-17)35-6-8-36(9-7-35)23(37)38-24(2,3)4;1-22(2,3)33-21(32)31-11-9-30(10-12-31)19-15-13-17(26)16(14-18(15)28-20(27-8)29-19)25-34-23(4,5)24(6,7)35-25;1-18(2,3)27-17(26)25-7-5-24(6-8-25)15-11-9-13(20)12(19)10-14(11)22-16(21-4)23-15;1-17(2,3)26-16(25)24-6-4-23(5-7-24)14-10-8-12(19)11(18)9-13(10)21-15(20)22-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-3-2-4(12)13-6(8)5(3)7(9,10)11/h10-12H,6-9H2,1-5H3,(H2,30,33)(H,31,32,34);13-14H,9-12H2,1-8H3,(H,27,28,29);9-10H,5-8H2,1-4H3,(H,21,22,23);8-9H,4-7H2,1-3H3;1-8H3;2H,1H3,(H2,12,13).

What are the key properties of tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-(methylamino)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-4-methyl-5-(trifluoromethyl)pyridin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-(methylamino)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-4-methyl-5-(trifluoromethyl)pyridin-2-amine;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 2439.32 g/mol, XLogP of 22.83, 10 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-(methylamino)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-4-methyl-5-(trifluoromethyl)pyridin-2-amine;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 162089212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).