7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 3-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;methane

C67H95BBrIN20O10 — CID 165051876

About 7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 3-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;methane

7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 3-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;methane (PubChem CID 165051876) has the molecular formula C67H95BBrIN20O10 and a molecular weight of 1558.25 g/mol. Its IUPAC name is 7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 3-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;methane.

Molecular Properties

• Compound Name: 7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 3-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;methane
• PubChem CID: 165051876
• Molecular Formula: C67H95BBrIN20O10
• Molecular Weight: 1558.25 g/mol
• Exact Mass: 1556.59
• IUPAC Name: 7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 3-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;methane
• SMILES: C.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)C1.CC(C)(C)OC(=O)N1CC=C(c2ccc3c(N)ncnn23)C1.CC(C)(C)OC(=O)N1CCC(c2cc(I)c3c(N)ncnn23)C1.CC(C)(C)OC(=O)N1CCC(c2ccc3c(N)ncnn23)C1.Nc1ncnn2c(Br)ccc12
• InChI: InChI=1S/C15H26BNO4.C15H20IN5O2.C15H21N5O2.C15H19N5O2.C6H5BrN4.CH4/c1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16;1-15(2,3)23-14(22)20-5-4-9(7-20)11-6-10(16)12-13(17)18-8-19-21(11)12;2*1-15(2,3)22-14(21)19-7-6-10(8-19)11-4-5-12-13(16)17-9-18-20(11)12;7-5-2-1-4-6(8)9-3-10-11(4)5;/h8H,9-10H2,1-7H3;6,8-9H,4-5,7H2,1-3H3,(H2,17,18,19);4-5,9-10H,6-8H2,1-3H3,(H2,16,17,18);4-6,9H,7-8H2,1-3H3,(H2,16,17,18);1-3H,(H2,8,9,10);1H4
• InChIKey: PUECIROXAWILLQ-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 361.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 4
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1558.25
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 3-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;methane?

The IUPAC name of 7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 3-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;methane (CID 165051876) is 7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 3-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;methane.

What is the SMILES notation for 7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 3-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;methane?

The canonical SMILES for 7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 3-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;methane is C.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)C1.CC(C)(C)OC(=O)N1CC=C(c2ccc3c(N)ncnn23)C1.CC(C)(C)OC(=O)N1CCC(c2cc(I)c3c(N)ncnn23)C1.CC(C)(C)OC(=O)N1CCC(c2ccc3c(N)ncnn23)C1.Nc1ncnn2c(Br)ccc12.

What is the InChIKey of 7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 3-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;methane?

The InChIKey is PUECIROXAWILLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BNO4.C15H20IN5O2.C15H21N5O2.C15H19N5O2.C6H5BrN4.CH4/c1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16;1-15(2,3)23-14(22)20-5-4-9(7-20)11-6-10(16)12-13(17)18-8-19-21(11)12;2*1-15(2,3)22-14(21)19-7-6-10(8-19)11-4-5-12-13(16)17-9-18-20(11)12;7-5-2-1-4-6(8)9-3-10-11(4)5;/h8H,9-10H2,1-7H3;6,8-9H,4-5,7H2,1-3H3,(H2,17,18,19);4-5,9-10H,6-8H2,1-3H3,(H2,16,17,18);4-6,9H,7-8H2,1-3H3,(H2,16,17,18);1-3H,(H2,8,9,10);1H4.

What are the key properties of 7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 3-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;methane?

7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 3-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;methane has a molecular weight of 1558.25 g/mol, XLogP of 11.13, 4 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 3-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;methane is sourced from PubChem (CID 165051876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).