2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;methyl 5-(4-aminoimidazol-1-yl)-2,3-dimethoxybenzoate;methyl 5-[4-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzoate;methyl 5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2,3-dimethoxybenzoate;(2S)-pyrrolidine-2-carboxamide

C67H71Cl3N22O14 — CID 167615407

About 2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;methyl 5-(4-aminoimidazol-1-yl)-2,3-dimethoxybenzoate;methyl 5-[4-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzoate;methyl 5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2,3-dimethoxybenzoate;(2S)-pyrrolidine-2-carboxamide

2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;methyl 5-(4-aminoimidazol-1-yl)-2,3-dimethoxybenzoate;methyl 5-[4-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzoate;methyl 5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2,3-dimethoxybenzoate;(2S)-pyrrolidine-2-carboxamide (PubChem CID 167615407) has the molecular formula C67H71Cl3N22O14 and a molecular weight of 1514.80 g/mol. Its IUPAC name is 2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;methyl 5-(4-aminoimidazol-1-yl)-2,3-dimethoxybenzoate;methyl 5-[4-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzoate;methyl 5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2,3-dimethoxybenzoate;(2S)-pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;methyl 5-(4-aminoimidazol-1-yl)-2,3-dimethoxybenzoate;methyl 5-[4-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzoate;methyl 5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2,3-dimethoxybenzoate;(2S)-pyrrolidine-2-carboxamide
• PubChem CID: 167615407
• Molecular Formula: C67H71Cl3N22O14
• Molecular Weight: 1514.80 g/mol
• Exact Mass: 1512.46
• IUPAC Name: 2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;methyl 5-(4-aminoimidazol-1-yl)-2,3-dimethoxybenzoate;methyl 5-[4-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzoate;methyl 5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2,3-dimethoxybenzoate;(2S)-pyrrolidine-2-carboxamide
• SMILES: COC(=O)c1cc(-n2cnc(N)c2)cc(OC)c1OC.COC(=O)c1cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)cc(OC)c1OC.COC(=O)c1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nn4cccc34)c2)cc(OC)c1OC.Clc1nc(Cl)c2cccn2n1.NC(=O)[C@@H]1CCCN1
• InChI: InChI=1S/C24H26N8O5.C19H17ClN6O4.C13H15N3O4.C6H3Cl2N3.C5H10N2O/c1-35-18-11-14(10-15(20(18)36-2)23(34)37-3)30-12-19(26-13-30)27-22-17-7-5-9-32(17)29-24(28-22)31-8-4-6-16(31)21(25)33;1-28-14-8-11(7-12(16(14)29-2)18(27)30-3)25-9-15(21-10-25)22-17-13-5-4-6-26(13)24-19(20)23-17;1-18-10-5-8(16-6-11(14)15-7-16)4-9(12(10)19-2)13(17)20-3;7-5-4-2-1-3-11(4)10-6(8)9-5;6-5(8)4-2-1-3-7-4/h5,7,9-13,16H,4,6,8H2,1-3H3,(H2,25,33)(H,27,28,29);4-10H,1-3H3,(H,22,23,24);4-7H,14H2,1-3H3;1-3H;4,7H,1-3H2,(H2,6,8)/t16-;;;;4-/m0...0/s1
• InChIKey: LQYWJKPADZDYOU-OEEDPQTRSA-N
• XLogP: 7.55
• TPSA: 429.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 19
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1514.80
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;methyl 5-(4-aminoimidazol-1-yl)-2,3-dimethoxybenzoate;methyl 5-[4-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzoate;methyl 5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2,3-dimethoxybenzoate;(2S)-pyrrolidine-2-carboxamide?

The IUPAC name of 2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;methyl 5-(4-aminoimidazol-1-yl)-2,3-dimethoxybenzoate;methyl 5-[4-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzoate;methyl 5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2,3-dimethoxybenzoate;(2S)-pyrrolidine-2-carboxamide (CID 167615407) is 2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;methyl 5-(4-aminoimidazol-1-yl)-2,3-dimethoxybenzoate;methyl 5-[4-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzoate;methyl 5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2,3-dimethoxybenzoate;(2S)-pyrrolidine-2-carboxamide.

What is the SMILES notation for 2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;methyl 5-(4-aminoimidazol-1-yl)-2,3-dimethoxybenzoate;methyl 5-[4-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzoate;methyl 5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2,3-dimethoxybenzoate;(2S)-pyrrolidine-2-carboxamide?

The canonical SMILES for 2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;methyl 5-(4-aminoimidazol-1-yl)-2,3-dimethoxybenzoate;methyl 5-[4-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzoate;methyl 5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2,3-dimethoxybenzoate;(2S)-pyrrolidine-2-carboxamide is COC(=O)c1cc(-n2cnc(N)c2)cc(OC)c1OC.COC(=O)c1cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)cc(OC)c1OC.COC(=O)c1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nn4cccc34)c2)cc(OC)c1OC.Clc1nc(Cl)c2cccn2n1.NC(=O)[C@@H]1CCCN1.

What is the InChIKey of 2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;methyl 5-(4-aminoimidazol-1-yl)-2,3-dimethoxybenzoate;methyl 5-[4-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzoate;methyl 5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2,3-dimethoxybenzoate;(2S)-pyrrolidine-2-carboxamide?

The InChIKey is LQYWJKPADZDYOU-OEEDPQTRSA-N. The full InChI is InChI=1S/C24H26N8O5.C19H17ClN6O4.C13H15N3O4.C6H3Cl2N3.C5H10N2O/c1-35-18-11-14(10-15(20(18)36-2)23(34)37-3)30-12-19(26-13-30)27-22-17-7-5-9-32(17)29-24(28-22)31-8-4-6-16(31)21(25)33;1-28-14-8-11(7-12(16(14)29-2)18(27)30-3)25-9-15(21-10-25)22-17-13-5-4-6-26(13)24-19(20)23-17;1-18-10-5-8(16-6-11(14)15-7-16)4-9(12(10)19-2)13(17)20-3;7-5-4-2-1-3-11(4)10-6(8)9-5;6-5(8)4-2-1-3-7-4/h5,7,9-13,16H,4,6,8H2,1-3H3,(H2,25,33)(H,27,28,29);4-10H,1-3H3,(H,22,23,24);4-7H,14H2,1-3H3;1-3H;4,7H,1-3H2,(H2,6,8)/t16-;;;;4-/m0...0/s1.

What are the key properties of 2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;methyl 5-(4-aminoimidazol-1-yl)-2,3-dimethoxybenzoate;methyl 5-[4-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzoate;methyl 5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2,3-dimethoxybenzoate;(2S)-pyrrolidine-2-carboxamide?

2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;methyl 5-(4-aminoimidazol-1-yl)-2,3-dimethoxybenzoate;methyl 5-[4-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzoate;methyl 5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2,3-dimethoxybenzoate;(2S)-pyrrolidine-2-carboxamide has a molecular weight of 1514.80 g/mol, XLogP of 7.55, 19 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;methyl 5-(4-aminoimidazol-1-yl)-2,3-dimethoxybenzoate;methyl 5-[4-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzoate;methyl 5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2,3-dimethoxybenzoate;(2S)-pyrrolidine-2-carboxamide is sourced from PubChem (CID 167615407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).