6-bromo-4-chloro-2-methylpyrrolo[2,1-f][1,2,4]triazine;tert-butyl N-[[2-[5-(1-aminoethyl)thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[1-[(6-bromo-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[1-(tert-butylsulfinylamino)ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl 4-[2-methyl-4-[1-[5-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]thiophen-2-yl]ethylamino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-methyl-N-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C153H199BBr2ClN25O15S6 — CID 165065877

IUPAC6-bromo-4-chloro-2-methylpyrrolo[2,1-f][1,2,4]triazine;tert-butyl N-[[2-[5-(1-aminoethyl)thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[1-[(6-bromo-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[1-(tert-butylsulfinylamino)ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl 4-[2-methyl-4-[1-[5-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]thiophen-2-yl]ethylamino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-methyl-N-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(N)c1ccc(-c2ccccc2CN(C)C(=O)OC(C)(C)C)s1.CC(NS(=O)C(C)(C)C)c1ccc(-c2ccccc2CN(C)C(=O)OC(C)(C)C)s1.CNCc1ccccc1-c1ccc(C(C)Nc2nc(C)nn3cc(C4=CCNCC4)cc23)s1.Cc1nc(Cl)c2cc(Br)cn2n1.Cc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C(=O)OC(C)(C)C)s2)c2cc(Br)cn2n1.Cc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C(=O)OC(C)(C)C)s2)c2cc(C3=CCN(C(=O)OC(C)(C)C)CC3)cn2n1
InChIInChI=1S/C36H46N6O4S.C26H30BrN5O2S.C26H30N6S.C23H34N2O3S2.C19H26N2O2S.C16H28BNO4.C7H5BrClN3/c1-23(30-14-15-31(47-30)28-13-11-10-12-26(28)21-40(9)33(43)45-35(3,4)5)37-32-29-20-27(22-42(29)39-24(2)38-32)25-16-18-41(19-17-25)34(44)46-36(6,7)8;1-16(28-24-21-13-19(27)15-32(21)30-17(2)29-24)22-11-12-23(35-22)20-10-8-7-9-18(20)14-31(6)25(33)34-26(3,4)5;1-17(24-8-9-25(33-24)22-7-5-4-6-20(22)15-27-3)29-26-23-14-21(19-10-12-28-13-11-19)16-32(23)31-18(2)30-26;1-16(24-30(27)23(5,6)7)19-13-14-20(29-19)18-12-10-9-11-17(18)15-25(8)21(26)28-22(2,3)4;1-13(20)16-10-11-17(24-16)15-9-7-6-8-14(15)12-21(5)18(22)23-19(2,3)4;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-4-10-7(9)6-2-5(8)3-12(6)11-4/h10-16,20,22-23H,17-19,21H2,1-9H3,(H,37,38,39);7-13,15-16H,14H2,1-6H3,(H,28,29,30);4-10,14,16-17,27-28H,11-13,15H2,1-3H3,(H,29,30,31);9-14,16,24H,15H2,1-8H3;6-11,13H,12,20H2,1-5H3;8H,9-11H2,1-7H3;2-3H,1H3
InChIKeyRYKJIJAZAUGOBA-UHFFFAOYSA-N
MW3026.91 g/mol
LogP36.77
Rot. Bonds31

About 6-bromo-4-chloro-2-methylpyrrolo[2,1-f][1,2,4]triazine;tert-butyl N-[[2-[5-(1-aminoethyl)thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[1-[(6-bromo-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[1-(tert-butylsulfinylamino)ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl 4-[2-methyl-4-[1-[5-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]thiophen-2-yl]ethylamino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-methyl-N-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

6-bromo-4-chloro-2-methylpyrrolo[2,1-f][1,2,4]triazine;tert-butyl N-[[2-[5-(1-aminoethyl)thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[1-[(6-bromo-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[1-(tert-butylsulfinylamino)ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl 4-[2-methyl-4-[1-[5-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]thiophen-2-yl]ethylamino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-methyl-N-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 165065877) has the molecular formula C153H199BBr2ClN25O15S6 and a molecular weight of 3026.91 g/mol. Its IUPAC name is 6-bromo-4-chloro-2-methylpyrrolo[2,1-f][1,2,4]triazine;tert-butyl N-[[2-[5-(1-aminoethyl)thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[1-[(6-bromo-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[1-(tert-butylsulfinylamino)ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl 4-[2-methyl-4-[1-[5-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]thiophen-2-yl]ethylamino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-methyl-N-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name6-bromo-4-chloro-2-methylpyrrolo[2,1-f][1,2,4]triazine;tert-butyl N-[[2-[5-(1-aminoethyl)thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[1-[(6-bromo-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[1-(tert-butylsulfinylamino)ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl 4-[2-methyl-4-[1-[5-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]thiophen-2-yl]ethylamino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-methyl-N-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID165065877
Molecular FormulaC153H199BBr2ClN25O15S6
Molecular Weight3026.91 g/mol
Exact Mass3022.21
IUPAC Name6-bromo-4-chloro-2-methylpyrrolo[2,1-f][1,2,4]triazine;tert-butyl N-[[2-[5-(1-aminoethyl)thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[1-[(6-bromo-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[1-(tert-butylsulfinylamino)ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl 4-[2-methyl-4-[1-[5-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]thiophen-2-yl]ethylamino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-methyl-N-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(N)c1ccc(-c2ccccc2CN(C)C(=O)OC(C)(C)C)s1.CC(NS(=O)C(C)(C)C)c1ccc(-c2ccccc2CN(C)C(=O)OC(C)(C)C)s1.CNCc1ccccc1-c1ccc(C(C)Nc2nc(C)nn3cc(C4=CCNCC4)cc23)s1.Cc1nc(Cl)c2cc(Br)cn2n1.Cc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C(=O)OC(C)(C)C)s2)c2cc(Br)cn2n1.Cc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C(=O)OC(C)(C)C)s2)c2cc(C3=CCN(C(=O)OC(C)(C)C)CC3)cn2n1
InChIInChI=1S/C36H46N6O4S.C26H30BrN5O2S.C26H30N6S.C23H34N2O3S2.C19H26N2O2S.C16H28BNO4.C7H5BrClN3/c1-23(30-14-15-31(47-30)28-13-11-10-12-26(28)21-40(9)33(43)45-35(3,4)5)37-32-29-20-27(22-42(29)39-24(2)38-32)25-16-18-41(19-17-25)34(44)46-36(6,7)8;1-16(28-24-21-13-19(27)15-32(21)30-17(2)29-24)22-11-12-23(35-22)20-10-8-7-9-18(20)14-31(6)25(33)34-26(3,4)5;1-17(24-8-9-25(33-24)22-7-5-4-6-20(22)15-27-3)29-26-23-14-21(19-10-12-28-13-11-19)16-32(23)31-18(2)30-26;1-16(24-30(27)23(5,6)7)19-13-14-20(29-19)18-12-10-9-11-17(18)15-25(8)21(26)28-22(2,3)4;1-13(20)16-10-11-17(24-16)15-9-7-6-8-14(15)12-21(5)18(22)23-19(2,3)4;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-4-10-7(9)6-2-5(8)3-12(6)11-4/h10-16,20,22-23H,17-19,21H2,1-9H3,(H,37,38,39);7-13,15-16H,14H2,1-6H3,(H,28,29,30);4-10,14,16-17,27-28H,11-13,15H2,1-3H3,(H,29,30,31);9-14,16,24H,15H2,1-8H3;6-11,13H,12,20H2,1-5H3;8H,9-11H2,1-7H3;2-3H,1H3
InChIKeyRYKJIJAZAUGOBA-UHFFFAOYSA-N
XLogP36.77
TPSA431.73 Ų
H-Bond Donors7
H-Bond Acceptors38
Rotatable Bonds31
Heavy Atoms203
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003026.91
LogP ≤ 536.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze 6-bromo-4-chloro-2-methylpyrrolo[2,1-f][1,2,4]triazine;tert-butyl N-[[2-[5-(1-aminoethyl)thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[1-[(6-bromo-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[1-(tert-butylsulfinylamino)ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl 4-[2-methyl-4-[1-[5-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]thiophen-2-yl]ethylamino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-methyl-N-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloro-2-methylpyrrolo[2,1-f][1,2,4]triazine;tert-butyl N-[[2-[5-(1-aminoethyl)thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[1-[(6-bromo-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[1-(tert-butylsulfinylamino)ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl 4-[2-methyl-4-[1-[5-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]thiophen-2-yl]ethylamino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-methyl-N-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 6-bromo-4-chloro-2-methylpyrrolo[2,1-f][1,2,4]triazine;tert-butyl N-[[2-[5-(1-aminoethyl)thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[1-[(6-bromo-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[1-(tert-butylsulfinylamino)ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl 4-[2-methyl-4-[1-[5-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]thiophen-2-yl]ethylamino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-methyl-N-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 165065877) is 6-bromo-4-chloro-2-methylpyrrolo[2,1-f][1,2,4]triazine;tert-butyl N-[[2-[5-(1-aminoethyl)thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[1-[(6-bromo-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[1-(tert-butylsulfinylamino)ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl 4-[2-methyl-4-[1-[5-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]thiophen-2-yl]ethylamino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-methyl-N-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 6-bromo-4-chloro-2-methylpyrrolo[2,1-f][1,2,4]triazine;tert-butyl N-[[2-[5-(1-aminoethyl)thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[1-[(6-bromo-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[1-(tert-butylsulfinylamino)ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl 4-[2-methyl-4-[1-[5-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]thiophen-2-yl]ethylamino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-methyl-N-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 6-bromo-4-chloro-2-methylpyrrolo[2,1-f][1,2,4]triazine;tert-butyl N-[[2-[5-(1-aminoethyl)thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[1-[(6-bromo-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[1-(tert-butylsulfinylamino)ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl 4-[2-methyl-4-[1-[5-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]thiophen-2-yl]ethylamino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-methyl-N-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(N)c1ccc(-c2ccccc2CN(C)C(=O)OC(C)(C)C)s1.CC(NS(=O)C(C)(C)C)c1ccc(-c2ccccc2CN(C)C(=O)OC(C)(C)C)s1.CNCc1ccccc1-c1ccc(C(C)Nc2nc(C)nn3cc(C4=CCNCC4)cc23)s1.Cc1nc(Cl)c2cc(Br)cn2n1.Cc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C(=O)OC(C)(C)C)s2)c2cc(Br)cn2n1.Cc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C(=O)OC(C)(C)C)s2)c2cc(C3=CCN(C(=O)OC(C)(C)C)CC3)cn2n1.
What is the InChIKey of 6-bromo-4-chloro-2-methylpyrrolo[2,1-f][1,2,4]triazine;tert-butyl N-[[2-[5-(1-aminoethyl)thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[1-[(6-bromo-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[1-(tert-butylsulfinylamino)ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl 4-[2-methyl-4-[1-[5-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]thiophen-2-yl]ethylamino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-methyl-N-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is RYKJIJAZAUGOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N6O4S.C26H30BrN5O2S.C26H30N6S.C23H34N2O3S2.C19H26N2O2S.C16H28BNO4.C7H5BrClN3/c1-23(30-14-15-31(47-30)28-13-11-10-12-26(28)21-40(9)33(43)45-35(3,4)5)37-32-29-20-27(22-42(29)39-24(2)38-32)25-16-18-41(19-17-25)34(44)46-36(6,7)8;1-16(28-24-21-13-19(27)15-32(21)30-17(2)29-24)22-11-12-23(35-22)20-10-8-7-9-18(20)14-31(6)25(33)34-26(3,4)5;1-17(24-8-9-25(33-24)22-7-5-4-6-20(22)15-27-3)29-26-23-14-21(19-10-12-28-13-11-19)16-32(23)31-18(2)30-26;1-16(24-30(27)23(5,6)7)19-13-14-20(29-19)18-12-10-9-11-17(18)15-25(8)21(26)28-22(2,3)4;1-13(20)16-10-11-17(24-16)15-9-7-6-8-14(15)12-21(5)18(22)23-19(2,3)4;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-4-10-7(9)6-2-5(8)3-12(6)11-4/h10-16,20,22-23H,17-19,21H2,1-9H3,(H,37,38,39);7-13,15-16H,14H2,1-6H3,(H,28,29,30);4-10,14,16-17,27-28H,11-13,15H2,1-3H3,(H,29,30,31);9-14,16,24H,15H2,1-8H3;6-11,13H,12,20H2,1-5H3;8H,9-11H2,1-7H3;2-3H,1H3.
What are the key properties of 6-bromo-4-chloro-2-methylpyrrolo[2,1-f][1,2,4]triazine;tert-butyl N-[[2-[5-(1-aminoethyl)thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[1-[(6-bromo-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[1-(tert-butylsulfinylamino)ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl 4-[2-methyl-4-[1-[5-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]thiophen-2-yl]ethylamino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-methyl-N-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
6-bromo-4-chloro-2-methylpyrrolo[2,1-f][1,2,4]triazine;tert-butyl N-[[2-[5-(1-aminoethyl)thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[1-[(6-bromo-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[1-(tert-butylsulfinylamino)ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl 4-[2-methyl-4-[1-[5-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]thiophen-2-yl]ethylamino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-methyl-N-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 3026.91 g/mol, XLogP of 36.77, 31 rotatable bonds, 7 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-chloro-2-methylpyrrolo[2,1-f][1,2,4]triazine;tert-butyl N-[[2-[5-(1-aminoethyl)thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[1-[(6-bromo-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[1-(tert-butylsulfinylamino)ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl 4-[2-methyl-4-[1-[5-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]thiophen-2-yl]ethylamino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-methyl-N-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 165065877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).