tert-butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;tert-butyl 4-[4-amino-5-[4-[(2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carbonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate;2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxylic acid;2,4-dioxo-3-phenyl-1-propan-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine-5-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C104H124B2BrN19O18 — CID 158530659

About tert-butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;tert-butyl 4-[4-amino-5-[4-[(2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carbonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate;2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxylic acid;2,4-dioxo-3-phenyl-1-propan-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine-5-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

tert-butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;tert-butyl 4-[4-amino-5-[4-[(2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carbonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate;2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxylic acid;2,4-dioxo-3-phenyl-1-propan-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine-5-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 158530659) has the molecular formula C104H124B2BrN19O18 and a molecular weight of 2029.78 g/mol. Its IUPAC name is tert-butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;tert-butyl 4-[4-amino-5-[4-[(2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carbonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate;2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxylic acid;2,4-dioxo-3-phenyl-1-propan-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine-5-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

• Compound Name: tert-butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;tert-butyl 4-[4-amino-5-[4-[(2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carbonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate;2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxylic acid;2,4-dioxo-3-phenyl-1-propan-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine-5-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 158530659
• Molecular Formula: C104H124B2BrN19O18
• Molecular Weight: 2029.78 g/mol
• Exact Mass: 2027.87
• IUPAC Name: tert-butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;tert-butyl 4-[4-amino-5-[4-[(2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carbonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate;2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxylic acid;2,4-dioxo-3-phenyl-1-propan-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine-5-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• SMILES: CC(C)(C)OC(=O)N1CCC(c2cc(Br)c3c(N)ncnn23)CC1.CC(C)n1cc(C(=O)Nc2ccc(-c3cc(C4CCN(C(=O)OC(C)(C)C)CC4)n4ncnc(N)c34)cc2)c(=O)n(-c2ccccc2)c1=O.CC(C)n1cc(C(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c(=O)n(-c2ccccc2)c1=O.CC(C)n1cc(C(=O)O)c(=O)n(-c2ccccc2)c1=O.CC1(C)OB(c2ccc(N)cc2)OC1(C)C
• InChI: InChI=1S/C36H40N8O5.C26H30BN3O5.C16H22BrN5O2.C14H14N2O4.C12H18BNO2/c1-22(2)42-20-28(33(46)43(34(42)47)26-9-7-6-8-10-26)32(45)40-25-13-11-23(12-14-25)27-19-29(44-30(27)31(37)38-21-39-44)24-15-17-41(18-16-24)35(48)49-36(3,4)5;1-17(2)29-16-21(23(32)30(24(29)33)20-10-8-7-9-11-20)22(31)28-19-14-12-18(13-15-19)27-34-25(3,4)26(5,6)35-27;1-16(2,3)24-15(23)21-6-4-10(5-7-21)12-8-11(17)13-14(18)19-9-20-22(12)13;1-9(2)15-8-11(13(18)19)12(17)16(14(15)20)10-6-4-3-5-7-10;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9/h6-14,19-22,24H,15-18H2,1-5H3,(H,40,45)(H2,37,38,39);7-17H,1-6H3,(H,28,31);8-10H,4-7H2,1-3H3,(H2,18,19,20);3-9H,1-2H3,(H,18,19);5-8H,14H2,1-4H3
• InChIKey: HNIAAVXDVQHNSB-UHFFFAOYSA-N
• XLogP: 14.41
• TPSA: 461.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 16
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2029.78
LogP ≤ 5	14.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;tert-butyl 4-[4-amino-5-[4-[(2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carbonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate;2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxylic acid;2,4-dioxo-3-phenyl-1-propan-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine-5-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The IUPAC name of tert-butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;tert-butyl 4-[4-amino-5-[4-[(2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carbonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate;2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxylic acid;2,4-dioxo-3-phenyl-1-propan-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine-5-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 158530659) is tert-butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;tert-butyl 4-[4-amino-5-[4-[(2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carbonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate;2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxylic acid;2,4-dioxo-3-phenyl-1-propan-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine-5-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

What is the SMILES notation for tert-butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;tert-butyl 4-[4-amino-5-[4-[(2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carbonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate;2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxylic acid;2,4-dioxo-3-phenyl-1-propan-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine-5-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The canonical SMILES for tert-butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;tert-butyl 4-[4-amino-5-[4-[(2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carbonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate;2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxylic acid;2,4-dioxo-3-phenyl-1-propan-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine-5-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC(C)(C)OC(=O)N1CCC(c2cc(Br)c3c(N)ncnn23)CC1.CC(C)n1cc(C(=O)Nc2ccc(-c3cc(C4CCN(C(=O)OC(C)(C)C)CC4)n4ncnc(N)c34)cc2)c(=O)n(-c2ccccc2)c1=O.CC(C)n1cc(C(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c(=O)n(-c2ccccc2)c1=O.CC(C)n1cc(C(=O)O)c(=O)n(-c2ccccc2)c1=O.CC1(C)OB(c2ccc(N)cc2)OC1(C)C.

What is the InChIKey of tert-butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;tert-butyl 4-[4-amino-5-[4-[(2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carbonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate;2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxylic acid;2,4-dioxo-3-phenyl-1-propan-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine-5-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is HNIAAVXDVQHNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N8O5.C26H30BN3O5.C16H22BrN5O2.C14H14N2O4.C12H18BNO2/c1-22(2)42-20-28(33(46)43(34(42)47)26-9-7-6-8-10-26)32(45)40-25-13-11-23(12-14-25)27-19-29(44-30(27)31(37)38-21-39-44)24-15-17-41(18-16-24)35(48)49-36(3,4)5;1-17(2)29-16-21(23(32)30(24(29)33)20-10-8-7-9-11-20)22(31)28-19-14-12-18(13-15-19)27-34-25(3,4)26(5,6)35-27;1-16(2,3)24-15(23)21-6-4-10(5-7-21)12-8-11(17)13-14(18)19-9-20-22(12)13;1-9(2)15-8-11(13(18)19)12(17)16(14(15)20)10-6-4-3-5-7-10;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9/h6-14,19-22,24H,15-18H2,1-5H3,(H,40,45)(H2,37,38,39);7-17H,1-6H3,(H,28,31);8-10H,4-7H2,1-3H3,(H2,18,19,20);3-9H,1-2H3,(H,18,19);5-8H,14H2,1-4H3.

What are the key properties of tert-butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;tert-butyl 4-[4-amino-5-[4-[(2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carbonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate;2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxylic acid;2,4-dioxo-3-phenyl-1-propan-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine-5-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

tert-butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;tert-butyl 4-[4-amino-5-[4-[(2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carbonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate;2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxylic acid;2,4-dioxo-3-phenyl-1-propan-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine-5-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 2029.78 g/mol, XLogP of 14.41, 16 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;tert-butyl 4-[4-amino-5-[4-[(2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carbonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate;2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxylic acid;2,4-dioxo-3-phenyl-1-propan-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine-5-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 158530659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).