1-[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-2-methylpropan-1-one;5-bromo-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;2-methylpropanoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C58H81BBr3ClN16O6 — CID 160746651

About 1-[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-2-methylpropan-1-one;5-bromo-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;2-methylpropanoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

1-[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-2-methylpropan-1-one;5-bromo-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;2-methylpropanoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 160746651) has the molecular formula C58H81BBr3ClN16O6 and a molecular weight of 1384.37 g/mol. Its IUPAC name is 1-[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-2-methylpropan-1-one;5-bromo-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;2-methylpropanoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

• Compound Name: 1-[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-2-methylpropan-1-one;5-bromo-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;2-methylpropanoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 160746651
• Molecular Formula: C58H81BBr3ClN16O6
• Molecular Weight: 1384.37 g/mol
• Exact Mass: 1380.39
• IUPAC Name: 1-[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-2-methylpropan-1-one;5-bromo-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;2-methylpropanoyl chloride;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)C(=O)Cl.CC(C)C(=O)N1CCC(c2cc(Br)c3c(N)ncnn23)CC1.CC1(C)OB(c2ccc(N)cc2)OC1(C)C.Nc1ncnn2c(C3CCNCC3)cc(Br)c12
• InChI: InChI=1S/C16H22BrN5O2.C15H20BrN5O.C12H18BNO2.C11H14BrN5.C4H7ClO/c1-16(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(22)20-5-3-10(4-6-20)12-7-11(16)13-14(17)18-8-19-21(12)13;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;12-8-5-9(7-1-3-14-4-2-7)17-10(8)11(13)15-6-16-17;1-3(2)4(5)6/h8-10H,4-7H2,1-3H3,(H2,18,19,20);7-10H,3-6H2,1-2H3,(H2,17,18,19);5-8H,14H2,1-4H3;5-7,14H,1-4H2,(H2,13,15,16);3H,1-2H3
• InChIKey: RWGSEEVSBAUGHH-UHFFFAOYSA-N
• XLogP: 10.14
• TPSA: 292.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 6
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1384.37
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-2-methylpropan-1-one;5-bromo-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;2-methylpropanoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The IUPAC name of 1-[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-2-methylpropan-1-one;5-bromo-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;2-methylpropanoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 160746651) is 1-[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-2-methylpropan-1-one;5-bromo-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;2-methylpropanoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

What is the SMILES notation for 1-[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-2-methylpropan-1-one;5-bromo-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;2-methylpropanoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The canonical SMILES for 1-[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-2-methylpropan-1-one;5-bromo-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;2-methylpropanoyl chloride;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)C(=O)Cl.CC(C)C(=O)N1CCC(c2cc(Br)c3c(N)ncnn23)CC1.CC1(C)OB(c2ccc(N)cc2)OC1(C)C.Nc1ncnn2c(C3CCNCC3)cc(Br)c12.

What is the InChIKey of 1-[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-2-methylpropan-1-one;5-bromo-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;2-methylpropanoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is RWGSEEVSBAUGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN5O2.C15H20BrN5O.C12H18BNO2.C11H14BrN5.C4H7ClO/c1-16(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(22)20-5-3-10(4-6-20)12-7-11(16)13-14(17)18-8-19-21(12)13;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;12-8-5-9(7-1-3-14-4-2-7)17-10(8)11(13)15-6-16-17;1-3(2)4(5)6/h8-10H,4-7H2,1-3H3,(H2,18,19,20);7-10H,3-6H2,1-2H3,(H2,17,18,19);5-8H,14H2,1-4H3;5-7,14H,1-4H2,(H2,13,15,16);3H,1-2H3.

What are the key properties of 1-[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-2-methylpropan-1-one;5-bromo-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;2-methylpropanoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

1-[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-2-methylpropan-1-one;5-bromo-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;2-methylpropanoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 1384.37 g/mol, XLogP of 10.14, 6 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-2-methylpropan-1-one;5-bromo-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;2-methylpropanoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 160746651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).