2-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3-methoxybenzamide

C22H24N8O4 — CID 142498785

About 2-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3-methoxybenzamide

2-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3-methoxybenzamide (PubChem CID 142498785) has the molecular formula C22H24N8O4 and a molecular weight of 464.49 g/mol. Its IUPAC name is 2-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 2-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3-methoxybenzamide
• PubChem CID: 142498785
• Molecular Formula: C22H24N8O4
• Molecular Weight: 464.49 g/mol
• Exact Mass: 464.19
• IUPAC Name: 2-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3-methoxybenzamide
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)cc(C(N)=O)c1O
• InChI: InChI=1S/C22H24N8O4/c1-34-17-9-14(8-15(19(17)32)20(23)33)28-10-18(24-12-28)25-21-16-5-3-7-30(16)27-22(26-21)29-6-2-4-13(29)11-31/h3,5,7-10,12-13,31-32H,2,4,6,11H2,1H3,(H2,23,33)(H,25,26,27)/t13-/m0/s1
• InChIKey: JOQZYAZSQYSCEN-ZDUSSCGKSA-N
• XLogP: 1.43
• TPSA: 156.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.49
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3-methoxybenzamide?

The IUPAC name of 2-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3-methoxybenzamide (CID 142498785) is 2-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3-methoxybenzamide.

What is the SMILES notation for 2-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3-methoxybenzamide?

The canonical SMILES for 2-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3-methoxybenzamide is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)cc(C(N)=O)c1O.

What is the InChIKey of 2-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3-methoxybenzamide?

The InChIKey is JOQZYAZSQYSCEN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24N8O4/c1-34-17-9-14(8-15(19(17)32)20(23)33)28-10-18(24-12-28)25-21-16-5-3-7-30(16)27-22(26-21)29-6-2-4-13(29)11-31/h3,5,7-10,12-13,31-32H,2,4,6,11H2,1H3,(H2,23,33)(H,25,26,27)/t13-/m0/s1.

What are the key properties of 2-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3-methoxybenzamide?

2-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3-methoxybenzamide has a molecular weight of 464.49 g/mol, XLogP of 1.43, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3-methoxybenzamide is sourced from PubChem (CID 142498785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).