2-[2-(dimethylamino)ethoxy]ethyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate

C29H34N8O3 — CID 67137598

IUPAC2-[2-(dimethylamino)ethoxy]ethyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
SMILESCCc1c(NC(=O)OCCOCCN(C)C)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIInChI=1S/C29H34N8O3/c1-4-24-25(34-29(38)40-15-14-39-13-12-35(2)3)19-37-27(24)28(30-20-32-37)33-23-10-11-26-22(16-23)17-31-36(26)18-21-8-6-5-7-9-21/h5-11,16-17,19-20H,4,12-15,18H2,1-3H3,(H,34,38)(H,30,32,33)
InChIKeyUIKMSVVBRKAPRS-UHFFFAOYSA-N
MW542.64 g/mol
LogP4.56
Rot. Bonds12

About 2-[2-(dimethylamino)ethoxy]ethyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate

2-[2-(dimethylamino)ethoxy]ethyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate (PubChem CID 67137598) has the molecular formula C29H34N8O3 and a molecular weight of 542.64 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethoxy]ethyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethoxy]ethyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
PubChem CID67137598
Molecular FormulaC29H34N8O3
Molecular Weight542.64 g/mol
Exact Mass542.28
IUPAC Name2-[2-(dimethylamino)ethoxy]ethyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
SMILESCCc1c(NC(=O)OCCOCCN(C)C)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIInChI=1S/C29H34N8O3/c1-4-24-25(34-29(38)40-15-14-39-13-12-35(2)3)19-37-27(24)28(30-20-32-37)33-23-10-11-26-22(16-23)17-31-36(26)18-21-8-6-5-7-9-21/h5-11,16-17,19-20H,4,12-15,18H2,1-3H3,(H,34,38)(H,30,32,33)
InChIKeyUIKMSVVBRKAPRS-UHFFFAOYSA-N
XLogP4.56
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-(dimethylamino)ethoxy]ethyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethoxy]ethyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
The IUPAC name of 2-[2-(dimethylamino)ethoxy]ethyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate (CID 67137598) is 2-[2-(dimethylamino)ethoxy]ethyl 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 2-[2-(dimethylamino)ethoxy]ethyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
The canonical SMILES for 2-[2-(dimethylamino)ethoxy]ethyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate is CCc1c(NC(=O)OCCOCCN(C)C)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12.
What is the InChIKey of 2-[2-(dimethylamino)ethoxy]ethyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
The InChIKey is UIKMSVVBRKAPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O3/c1-4-24-25(34-29(38)40-15-14-39-13-12-35(2)3)19-37-27(24)28(30-20-32-37)33-23-10-11-26-22(16-23)17-31-36(26)18-21-8-6-5-7-9-21/h5-11,16-17,19-20H,4,12-15,18H2,1-3H3,(H,34,38)(H,30,32,33).
What are the key properties of 2-[2-(dimethylamino)ethoxy]ethyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
2-[2-(dimethylamino)ethoxy]ethyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate has a molecular weight of 542.64 g/mol, XLogP of 4.56, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethoxy]ethyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate is sourced from PubChem (CID 67137598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).