[1-(2-methoxyethyl)azetidin-3-yl] N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate

C29H32N8O3 — CID 67137607

About [1-(2-methoxyethyl)azetidin-3-yl] N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate

[1-(2-methoxyethyl)azetidin-3-yl] N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate (PubChem CID 67137607) has the molecular formula C29H32N8O3 and a molecular weight of 540.63 g/mol. Its IUPAC name is [1-(2-methoxyethyl)azetidin-3-yl] N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate.

Molecular Properties

• Compound Name: [1-(2-methoxyethyl)azetidin-3-yl] N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
• PubChem CID: 67137607
• Molecular Formula: C29H32N8O3
• Molecular Weight: 540.63 g/mol
• Exact Mass: 540.26
• IUPAC Name: [1-(2-methoxyethyl)azetidin-3-yl] N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
• SMILES: CCc1c(NC(=O)OC2CN(CCOC)C2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
• InChI: InChI=1S/C29H32N8O3/c1-3-24-25(34-29(38)40-23-16-35(17-23)11-12-39-2)18-37-27(24)28(30-19-32-37)33-22-9-10-26-21(13-22)14-31-36(26)15-20-7-5-4-6-8-20/h4-10,13-14,18-19,23H,3,11-12,15-17H2,1-2H3,(H,34,38)(H,30,32,33)
• InChIKey: CWSAMDQHXCMUJM-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 110.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.63
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyethyl)azetidin-3-yl] N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?

The IUPAC name of [1-(2-methoxyethyl)azetidin-3-yl] N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate (CID 67137607) is [1-(2-methoxyethyl)azetidin-3-yl] N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate.

What is the SMILES notation for [1-(2-methoxyethyl)azetidin-3-yl] N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?

The canonical SMILES for [1-(2-methoxyethyl)azetidin-3-yl] N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate is CCc1c(NC(=O)OC2CN(CCOC)C2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12.

What is the InChIKey of [1-(2-methoxyethyl)azetidin-3-yl] N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?

The InChIKey is CWSAMDQHXCMUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O3/c1-3-24-25(34-29(38)40-23-16-35(17-23)11-12-39-2)18-37-27(24)28(30-19-32-37)33-22-9-10-26-21(13-22)14-31-36(26)15-20-7-5-4-6-8-20/h4-10,13-14,18-19,23H,3,11-12,15-17H2,1-2H3,(H,34,38)(H,30,32,33).

What are the key properties of [1-(2-methoxyethyl)azetidin-3-yl] N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?

[1-(2-methoxyethyl)azetidin-3-yl] N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate has a molecular weight of 540.63 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-methoxyethyl)azetidin-3-yl] N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate is sourced from PubChem (CID 67137607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).