tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-5-(trifluoromethyl)pyridin-2-amine;N',N'-dimethylethane-1,2-diamine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C150H219B3Br3Cl7F6N34O22 — CID 158995382

IUPACtert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-5-(trifluoromethyl)pyridin-2-amine;N',N'-dimethylethane-1,2-diamine;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.CN(C)CCN.CN(C)CCN(C(=O)OC(C)(C)C)c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3nc(N)ccc3C(F)(F)F)cc2n1.CN(C)CCN(C(=O)OC(C)(C)C)c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)cc2n1.CN(C)CCN(C(=O)OC(C)(C)C)c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(Br)cc2n1.CN(C)CCNc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(Br)cc2n1.Nc1ccc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C32H50BClN6O6.C32H42ClF3N8O4.C26H38BrClN6O4.C21H30BrClN6O2.C17H19BrCl2N4O2.C12H24B2O4.C6H4ClF3N2.C4H12N2/c1-29(2,3)43-27(41)39-16-14-38(15-17-39)25-21-19-23(34)22(33-45-31(7,8)32(9,10)46-33)20-24(21)35-26(36-25)40(18-13-37(11)12)28(42)44-30(4,5)6;1-30(2,3)47-28(45)43-14-12-42(13-15-43)26-20-17-22(33)19(25-21(32(34,35)36)9-10-24(37)39-25)18-23(20)38-27(40-26)44(16-11-41(7)8)29(46)48-31(4,5)6;1-25(2,3)37-23(35)33-12-10-32(11-13-33)21-17-15-19(28)18(27)16-20(17)29-22(30-21)34(14-9-31(7)8)24(36)38-26(4,5)6;1-21(2,3)31-20(30)29-10-8-28(9-11-29)18-14-12-16(23)15(22)13-17(14)25-19(26-18)24-6-7-27(4)5;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;7-5-3(6(8,9)10)1-2-4(11)12-5;1-6(2)4-3-5/h19-20H,13-18H2,1-12H3;9-10,17-18H,11-16H2,1-8H3,(H2,37,39);15-16H,9-14H2,1-8H3;12-13H,6-11H2,1-5H3,(H,24,25,26);8-9H,4-7H2,1-3H3;1-8H3;1-2H,(H2,11,12);3-5H2,1-2H3
InChIKeyJQRGHUIXMBUSGB-UHFFFAOYSA-N
MW3484.92 g/mol
LogP29.58
Rot. Bonds26

About tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-5-(trifluoromethyl)pyridin-2-amine;N',N'-dimethylethane-1,2-diamine;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-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-5-(trifluoromethyl)pyridin-2-amine;N',N'-dimethylethane-1,2-diamine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158995382) has the molecular formula C150H219B3Br3Cl7F6N34O22 and a molecular weight of 3484.92 g/mol. Its IUPAC name is tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-5-(trifluoromethyl)pyridin-2-amine;N',N'-dimethylethane-1,2-diamine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Nametert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-5-(trifluoromethyl)pyridin-2-amine;N',N'-dimethylethane-1,2-diamine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID158995382
Molecular FormulaC150H219B3Br3Cl7F6N34O22
Molecular Weight3484.92 g/mol
Exact Mass3477.26
IUPAC Nametert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-5-(trifluoromethyl)pyridin-2-amine;N',N'-dimethylethane-1,2-diamine;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.CN(C)CCN.CN(C)CCN(C(=O)OC(C)(C)C)c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3nc(N)ccc3C(F)(F)F)cc2n1.CN(C)CCN(C(=O)OC(C)(C)C)c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)cc2n1.CN(C)CCN(C(=O)OC(C)(C)C)c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(Br)cc2n1.CN(C)CCNc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(Br)cc2n1.Nc1ccc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C32H50BClN6O6.C32H42ClF3N8O4.C26H38BrClN6O4.C21H30BrClN6O2.C17H19BrCl2N4O2.C12H24B2O4.C6H4ClF3N2.C4H12N2/c1-29(2,3)43-27(41)39-16-14-38(15-17-39)25-21-19-23(34)22(33-45-31(7,8)32(9,10)46-33)20-24(21)35-26(36-25)40(18-13-37(11)12)28(42)44-30(4,5)6;1-30(2,3)47-28(45)43-14-12-42(13-15-43)26-20-17-22(33)19(25-21(32(34,35)36)9-10-24(37)39-25)18-23(20)38-27(40-26)44(16-11-41(7)8)29(46)48-31(4,5)6;1-25(2,3)37-23(35)33-12-10-32(11-13-33)21-17-15-19(28)18(27)16-20(17)29-22(30-21)34(14-9-31(7)8)24(36)38-26(4,5)6;1-21(2,3)31-20(30)29-10-8-28(9-11-29)18-14-12-16(23)15(22)13-17(14)25-19(26-18)24-6-7-27(4)5;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;7-5-3(6(8,9)10)1-2-4(11)12-5;1-6(2)4-3-5/h19-20H,13-18H2,1-12H3;9-10,17-18H,11-16H2,1-8H3,(H2,37,39);15-16H,9-14H2,1-8H3;12-13H,6-11H2,1-5H3,(H,24,25,26);8-9H,4-7H2,1-3H3;1-8H3;1-2H,(H2,11,12);3-5H2,1-2H3
InChIKeyJQRGHUIXMBUSGB-UHFFFAOYSA-N
XLogP29.58
TPSA568.87 Ų
H-Bond Donors4
H-Bond Acceptors48
Rotatable Bonds26
Heavy Atoms225
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003484.92
LogP ≤ 529.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1048

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'}

Analyze tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-5-(trifluoromethyl)pyridin-2-amine;N',N'-dimethylethane-1,2-diamine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-5-(trifluoromethyl)pyridin-2-amine;N',N'-dimethylethane-1,2-diamine;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-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-5-(trifluoromethyl)pyridin-2-amine;N',N'-dimethylethane-1,2-diamine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158995382) is tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-5-(trifluoromethyl)pyridin-2-amine;N',N'-dimethylethane-1,2-diamine;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-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-5-(trifluoromethyl)pyridin-2-amine;N',N'-dimethylethane-1,2-diamine;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-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-5-(trifluoromethyl)pyridin-2-amine;N',N'-dimethylethane-1,2-diamine;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.CN(C)CCN.CN(C)CCN(C(=O)OC(C)(C)C)c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3nc(N)ccc3C(F)(F)F)cc2n1.CN(C)CCN(C(=O)OC(C)(C)C)c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)cc2n1.CN(C)CCN(C(=O)OC(C)(C)C)c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(Br)cc2n1.CN(C)CCNc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(Br)cc2n1.Nc1ccc(C(F)(F)F)c(Cl)n1.
What is the InChIKey of tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-5-(trifluoromethyl)pyridin-2-amine;N',N'-dimethylethane-1,2-diamine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is JQRGHUIXMBUSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50BClN6O6.C32H42ClF3N8O4.C26H38BrClN6O4.C21H30BrClN6O2.C17H19BrCl2N4O2.C12H24B2O4.C6H4ClF3N2.C4H12N2/c1-29(2,3)43-27(41)39-16-14-38(15-17-39)25-21-19-23(34)22(33-45-31(7,8)32(9,10)46-33)20-24(21)35-26(36-25)40(18-13-37(11)12)28(42)44-30(4,5)6;1-30(2,3)47-28(45)43-14-12-42(13-15-43)26-20-17-22(33)19(25-21(32(34,35)36)9-10-24(37)39-25)18-23(20)38-27(40-26)44(16-11-41(7)8)29(46)48-31(4,5)6;1-25(2,3)37-23(35)33-12-10-32(11-13-33)21-17-15-19(28)18(27)16-20(17)29-22(30-21)34(14-9-31(7)8)24(36)38-26(4,5)6;1-21(2,3)31-20(30)29-10-8-28(9-11-29)18-14-12-16(23)15(22)13-17(14)25-19(26-18)24-6-7-27(4)5;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;7-5-3(6(8,9)10)1-2-4(11)12-5;1-6(2)4-3-5/h19-20H,13-18H2,1-12H3;9-10,17-18H,11-16H2,1-8H3,(H2,37,39);15-16H,9-14H2,1-8H3;12-13H,6-11H2,1-5H3,(H,24,25,26);8-9H,4-7H2,1-3H3;1-8H3;1-2H,(H2,11,12);3-5H2,1-2H3.
What are the key properties of tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-5-(trifluoromethyl)pyridin-2-amine;N',N'-dimethylethane-1,2-diamine;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-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-5-(trifluoromethyl)pyridin-2-amine;N',N'-dimethylethane-1,2-diamine;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 3484.92 g/mol, XLogP of 29.58, 26 rotatable bonds, 4 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-5-(trifluoromethyl)pyridin-2-amine;N',N'-dimethylethane-1,2-diamine;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 158995382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).