1-[5-(4-aminoimidazol-1-yl)-2,3-dimethoxyphenyl]-2-cyclopentylethanone;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide;(2S)-1-[4-[[1-[3-(cyclopentylcarbamoyl)-4-hydroxy-5-methoxyphenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(2S)-pyrrolidine-2-carboxamide

C79H91Cl3N24O11 — CID 167617334

About 1-[5-(4-aminoimidazol-1-yl)-2,3-dimethoxyphenyl]-2-cyclopentylethanone;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide;(2S)-1-[4-[[1-[3-(cyclopentylcarbamoyl)-4-hydroxy-5-methoxyphenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(2S)-pyrrolidine-2-carboxamide

1-[5-(4-aminoimidazol-1-yl)-2,3-dimethoxyphenyl]-2-cyclopentylethanone;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide;(2S)-1-[4-[[1-[3-(cyclopentylcarbamoyl)-4-hydroxy-5-methoxyphenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(2S)-pyrrolidine-2-carboxamide (PubChem CID 167617334) has the molecular formula C79H91Cl3N24O11 and a molecular weight of 1659.11 g/mol. Its IUPAC name is 1-[5-(4-aminoimidazol-1-yl)-2,3-dimethoxyphenyl]-2-cyclopentylethanone;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide;(2S)-1-[4-[[1-[3-(cyclopentylcarbamoyl)-4-hydroxy-5-methoxyphenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(2S)-pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[5-(4-aminoimidazol-1-yl)-2,3-dimethoxyphenyl]-2-cyclopentylethanone;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide;(2S)-1-[4-[[1-[3-(cyclopentylcarbamoyl)-4-hydroxy-5-methoxyphenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(2S)-pyrrolidine-2-carboxamide
• PubChem CID: 167617334
• Molecular Formula: C79H91Cl3N24O11
• Molecular Weight: 1659.11 g/mol
• Exact Mass: 1656.64
• IUPAC Name: 1-[5-(4-aminoimidazol-1-yl)-2,3-dimethoxyphenyl]-2-cyclopentylethanone;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide;(2S)-1-[4-[[1-[3-(cyclopentylcarbamoyl)-4-hydroxy-5-methoxyphenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(2S)-pyrrolidine-2-carboxamide
• SMILES: COc1cc(-n2cnc(N)c2)cc(C(=O)CC2CCCC2)c1OC.COc1cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)cc(C(=O)NC2CCCC2)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nn4cccc34)c2)cc(C(=O)NC2CCCC2)c1O.Clc1nc(Cl)c2cccn2n1.NC(=O)[C@@H]1CCCN1
• InChI: InChI=1S/C27H31N9O4.C23H24ClN7O3.C18H23N3O3.C6H3Cl2N3.C5H10N2O/c1-40-21-13-17(12-18(23(21)37)26(39)30-16-6-2-3-7-16)34-14-22(29-15-34)31-25-20-9-5-11-36(20)33-27(32-25)35-10-4-8-19(35)24(28)38;1-33-18-11-15(10-16(20(18)34-2)22(32)26-14-6-3-4-7-14)30-12-19(25-13-30)27-21-17-8-5-9-31(17)29-23(24)28-21;1-23-16-9-13(21-10-17(19)20-11-21)8-14(18(16)24-2)15(22)7-12-5-3-4-6-12;7-5-4-2-1-3-11(4)10-6(8)9-5;6-5(8)4-2-1-3-7-4/h5,9,11-16,19,37H,2-4,6-8,10H2,1H3,(H2,28,38)(H,30,39)(H,31,32,33);5,8-14H,3-4,6-7H2,1-2H3,(H,26,32)(H,27,28,29);8-12H,3-7,19H2,1-2H3;1-3H;4,7H,1-3H2,(H2,6,8)/t19-;;;;4-/m0...0/s1
• InChIKey: LXUYDDSBSAOFEW-ATRCCANASA-N
• XLogP: 11.00
• TPSA: 437.21 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 22
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1659.11
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-aminoimidazol-1-yl)-2,3-dimethoxyphenyl]-2-cyclopentylethanone;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide;(2S)-1-[4-[[1-[3-(cyclopentylcarbamoyl)-4-hydroxy-5-methoxyphenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(2S)-pyrrolidine-2-carboxamide?

The IUPAC name of 1-[5-(4-aminoimidazol-1-yl)-2,3-dimethoxyphenyl]-2-cyclopentylethanone;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide;(2S)-1-[4-[[1-[3-(cyclopentylcarbamoyl)-4-hydroxy-5-methoxyphenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(2S)-pyrrolidine-2-carboxamide (CID 167617334) is 1-[5-(4-aminoimidazol-1-yl)-2,3-dimethoxyphenyl]-2-cyclopentylethanone;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide;(2S)-1-[4-[[1-[3-(cyclopentylcarbamoyl)-4-hydroxy-5-methoxyphenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(2S)-pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[5-(4-aminoimidazol-1-yl)-2,3-dimethoxyphenyl]-2-cyclopentylethanone;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide;(2S)-1-[4-[[1-[3-(cyclopentylcarbamoyl)-4-hydroxy-5-methoxyphenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(2S)-pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[5-(4-aminoimidazol-1-yl)-2,3-dimethoxyphenyl]-2-cyclopentylethanone;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide;(2S)-1-[4-[[1-[3-(cyclopentylcarbamoyl)-4-hydroxy-5-methoxyphenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(2S)-pyrrolidine-2-carboxamide is COc1cc(-n2cnc(N)c2)cc(C(=O)CC2CCCC2)c1OC.COc1cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)cc(C(=O)NC2CCCC2)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nn4cccc34)c2)cc(C(=O)NC2CCCC2)c1O.Clc1nc(Cl)c2cccn2n1.NC(=O)[C@@H]1CCCN1.

What is the InChIKey of 1-[5-(4-aminoimidazol-1-yl)-2,3-dimethoxyphenyl]-2-cyclopentylethanone;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide;(2S)-1-[4-[[1-[3-(cyclopentylcarbamoyl)-4-hydroxy-5-methoxyphenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(2S)-pyrrolidine-2-carboxamide?

The InChIKey is LXUYDDSBSAOFEW-ATRCCANASA-N. The full InChI is InChI=1S/C27H31N9O4.C23H24ClN7O3.C18H23N3O3.C6H3Cl2N3.C5H10N2O/c1-40-21-13-17(12-18(23(21)37)26(39)30-16-6-2-3-7-16)34-14-22(29-15-34)31-25-20-9-5-11-36(20)33-27(32-25)35-10-4-8-19(35)24(28)38;1-33-18-11-15(10-16(20(18)34-2)22(32)26-14-6-3-4-7-14)30-12-19(25-13-30)27-21-17-8-5-9-31(17)29-23(24)28-21;1-23-16-9-13(21-10-17(19)20-11-21)8-14(18(16)24-2)15(22)7-12-5-3-4-6-12;7-5-4-2-1-3-11(4)10-6(8)9-5;6-5(8)4-2-1-3-7-4/h5,9,11-16,19,37H,2-4,6-8,10H2,1H3,(H2,28,38)(H,30,39)(H,31,32,33);5,8-14H,3-4,6-7H2,1-2H3,(H,26,32)(H,27,28,29);8-12H,3-7,19H2,1-2H3;1-3H;4,7H,1-3H2,(H2,6,8)/t19-;;;;4-/m0...0/s1.

What are the key properties of 1-[5-(4-aminoimidazol-1-yl)-2,3-dimethoxyphenyl]-2-cyclopentylethanone;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide;(2S)-1-[4-[[1-[3-(cyclopentylcarbamoyl)-4-hydroxy-5-methoxyphenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(2S)-pyrrolidine-2-carboxamide?

1-[5-(4-aminoimidazol-1-yl)-2,3-dimethoxyphenyl]-2-cyclopentylethanone;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide;(2S)-1-[4-[[1-[3-(cyclopentylcarbamoyl)-4-hydroxy-5-methoxyphenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(2S)-pyrrolidine-2-carboxamide has a molecular weight of 1659.11 g/mol, XLogP of 11.00, 22 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(4-aminoimidazol-1-yl)-2,3-dimethoxyphenyl]-2-cyclopentylethanone;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide;(2S)-1-[4-[[1-[3-(cyclopentylcarbamoyl)-4-hydroxy-5-methoxyphenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(2S)-pyrrolidine-2-carboxamide is sourced from PubChem (CID 167617334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).