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

C26H30N8O4 — CID 137363483

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

N-(cyclopropylmethyl)-3-hydroxy-5-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-methoxybenzamide (PubChem CID 137363483) has the molecular formula C26H30N8O4 and a molecular weight of 518.58 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-3-hydroxy-5-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-3-hydroxy-5-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-methoxybenzamide
• PubChem CID: 137363483
• Molecular Formula: C26H30N8O4
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.24
• IUPAC Name: N-(cyclopropylmethyl)-3-hydroxy-5-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-methoxybenzamide
• SMILES: COc1c(O)cc(-n2cnc(Nc3nc(N4CCCC4CO)nn4cccc34)c2)cc1C(=O)NCC1CC1
• InChI: InChI=1S/C26H30N8O4/c1-38-23-19(25(37)27-12-16-6-7-16)10-18(11-21(23)36)32-13-22(28-15-32)29-24-20-5-3-9-34(20)31-26(30-24)33-8-2-4-17(33)14-35/h3,5,9-11,13,15-17,35-36H,2,4,6-8,12,14H2,1H3,(H,27,37)(H,29,30,31)
• InChIKey: ZXWMRAGIBCSTLZ-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 142.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.58
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N-(cyclopropylmethyl)-3-hydroxy-5-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-methoxybenzamide (CID 137363483) is N-(cyclopropylmethyl)-3-hydroxy-5-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-methoxybenzamide.

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

The canonical SMILES for N-(cyclopropylmethyl)-3-hydroxy-5-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-methoxybenzamide is COc1c(O)cc(-n2cnc(Nc3nc(N4CCCC4CO)nn4cccc34)c2)cc1C(=O)NCC1CC1.

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

The InChIKey is ZXWMRAGIBCSTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O4/c1-38-23-19(25(37)27-12-16-6-7-16)10-18(11-21(23)36)32-13-22(28-15-32)29-24-20-5-3-9-34(20)31-26(30-24)33-8-2-4-17(33)14-35/h3,5,9-11,13,15-17,35-36H,2,4,6-8,12,14H2,1H3,(H,27,37)(H,29,30,31).

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

N-(cyclopropylmethyl)-3-hydroxy-5-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-methoxybenzamide has a molecular weight of 518.58 g/mol, XLogP of 2.47, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-3-hydroxy-5-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-methoxybenzamide is sourced from PubChem (CID 137363483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).