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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-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
SMILESCC(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
InChIInChI=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)
InChIKeyZDJJCJBGEBOZCZ-UHFFFAOYSA-N
MW2439.32 g/mol
LogP22.83
Rot. Bonds10
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).
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Sources
- PubChem CID 162089212 — identifiers, structure, computed properties (public domain)
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