N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-2,4-dimethoxybenzamide

C29H33FN6O5 — CID 11721060

About N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-2,4-dimethoxybenzamide

N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-2,4-dimethoxybenzamide (PubChem CID 11721060) has the molecular formula C29H33FN6O5 and a molecular weight of 564.62 g/mol. Its IUPAC name is N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-2,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-2,4-dimethoxybenzamide
• PubChem CID: 11721060
• Molecular Formula: C29H33FN6O5
• Molecular Weight: 564.62 g/mol
• Exact Mass: 564.25
• IUPAC Name: N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-2,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2ccc(Oc3ncnn4cc(OCCN5CCN(C)CC5)c(C)c34)c(F)c2)c(OC)c1
• InChI: InChI=1S/C29H33FN6O5/c1-19-26(40-14-13-35-11-9-34(2)10-12-35)17-36-27(19)29(31-18-32-36)41-24-8-5-20(15-23(24)30)33-28(37)22-7-6-21(38-3)16-25(22)39-4/h5-8,15-18H,9-14H2,1-4H3,(H,33,37)
• InChIKey: SGXFUIQITBCUTA-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 102.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.62
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-2,4-dimethoxybenzamide?

The IUPAC name of N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-2,4-dimethoxybenzamide (CID 11721060) is N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-2,4-dimethoxybenzamide.

What is the SMILES notation for N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-2,4-dimethoxybenzamide?

The canonical SMILES for N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-2,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2ccc(Oc3ncnn4cc(OCCN5CCN(C)CC5)c(C)c34)c(F)c2)c(OC)c1.

What is the InChIKey of N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-2,4-dimethoxybenzamide?

The InChIKey is SGXFUIQITBCUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O5/c1-19-26(40-14-13-35-11-9-34(2)10-12-35)17-36-27(19)29(31-18-32-36)41-24-8-5-20(15-23(24)30)33-28(37)22-7-6-21(38-3)16-25(22)39-4/h5-8,15-18H,9-14H2,1-4H3,(H,33,37).

What are the key properties of N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-2,4-dimethoxybenzamide?

N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-2,4-dimethoxybenzamide has a molecular weight of 564.62 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-2,4-dimethoxybenzamide is sourced from PubChem (CID 11721060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).