5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;(2S)-1-[2-[[1-(3-carbamoyl-5-methoxy-4-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide;(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidine-2-carboxamide

C46H51ClN18O5 — CID 167646895

About 5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;(2S)-1-[2-[[1-(3-carbamoyl-5-methoxy-4-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide;(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidine-2-carboxamide

5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;(2S)-1-[2-[[1-(3-carbamoyl-5-methoxy-4-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide;(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidine-2-carboxamide (PubChem CID 167646895) has the molecular formula C46H51ClN18O5 and a molecular weight of 971.49 g/mol. Its IUPAC name is 5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;(2S)-1-[2-[[1-(3-carbamoyl-5-methoxy-4-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide;(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;(2S)-1-[2-[[1-(3-carbamoyl-5-methoxy-4-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide;(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidine-2-carboxamide
• PubChem CID: 167646895
• Molecular Formula: C46H51ClN18O5
• Molecular Weight: 971.49 g/mol
• Exact Mass: 970.40
• IUPAC Name: 5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;(2S)-1-[2-[[1-(3-carbamoyl-5-methoxy-4-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide;(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidine-2-carboxamide
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)c4cccn4n3)c2)cc(C(N)=O)c1C.Cc1cc(-n2cnc(N)c2)cc(C(N)=O)c1C.NC(=O)[C@@H]1CCCN1c1nc(Cl)nn2cccc12
• InChI: InChI=1S/C23H25N9O3.C12H14N4O.C11H12ClN5O/c1-13-15(20(24)33)9-14(10-18(13)35-2)30-11-19(26-12-30)27-23-28-22(17-6-4-8-32(17)29-23)31-7-3-5-16(31)21(25)34;1-7-3-9(16-5-11(13)15-6-16)4-10(8(7)2)12(14)17;12-11-14-10(8-4-2-6-17(8)15-11)16-5-1-3-7(16)9(13)18/h4,6,8-12,16H,3,5,7H2,1-2H3,(H2,24,33)(H2,25,34)(H,27,29);3-6H,13H2,1-2H3,(H2,14,17);2,4,6-7H,1,3,5H2,(H2,13,18)/t16-;;7-/m0.0/s1
• InChIKey: PZUCYLZXCVALLC-JMWJYCAHSA-N
• XLogP: 3.54
• TPSA: 322.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.49
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;(2S)-1-[2-[[1-(3-carbamoyl-5-methoxy-4-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide;(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidine-2-carboxamide?

The IUPAC name of 5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;(2S)-1-[2-[[1-(3-carbamoyl-5-methoxy-4-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide;(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidine-2-carboxamide (CID 167646895) is 5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;(2S)-1-[2-[[1-(3-carbamoyl-5-methoxy-4-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide;(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;(2S)-1-[2-[[1-(3-carbamoyl-5-methoxy-4-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide;(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for 5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;(2S)-1-[2-[[1-(3-carbamoyl-5-methoxy-4-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide;(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidine-2-carboxamide is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)c4cccn4n3)c2)cc(C(N)=O)c1C.Cc1cc(-n2cnc(N)c2)cc(C(N)=O)c1C.NC(=O)[C@@H]1CCCN1c1nc(Cl)nn2cccc12.

What is the InChIKey of 5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;(2S)-1-[2-[[1-(3-carbamoyl-5-methoxy-4-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide;(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidine-2-carboxamide?

The InChIKey is PZUCYLZXCVALLC-JMWJYCAHSA-N. The full InChI is InChI=1S/C23H25N9O3.C12H14N4O.C11H12ClN5O/c1-13-15(20(24)33)9-14(10-18(13)35-2)30-11-19(26-12-30)27-23-28-22(17-6-4-8-32(17)29-23)31-7-3-5-16(31)21(25)34;1-7-3-9(16-5-11(13)15-6-16)4-10(8(7)2)12(14)17;12-11-14-10(8-4-2-6-17(8)15-11)16-5-1-3-7(16)9(13)18/h4,6,8-12,16H,3,5,7H2,1-2H3,(H2,24,33)(H2,25,34)(H,27,29);3-6H,13H2,1-2H3,(H2,14,17);2,4,6-7H,1,3,5H2,(H2,13,18)/t16-;;7-/m0.0/s1.

What are the key properties of 5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;(2S)-1-[2-[[1-(3-carbamoyl-5-methoxy-4-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide;(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidine-2-carboxamide?

5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;(2S)-1-[2-[[1-(3-carbamoyl-5-methoxy-4-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide;(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 971.49 g/mol, XLogP of 3.54, 11 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;(2S)-1-[2-[[1-(3-carbamoyl-5-methoxy-4-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidine-2-carboxamide;(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 167646895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).