5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide

C22H22ClN7O3 — CID 142498379

IUPAC5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide
SMILESCOc1cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)cc(C(=O)NCC2CC2)c1OC
InChIInChI=1S/C22H22ClN7O3/c1-32-17-9-14(8-15(19(17)33-2)21(31)24-10-13-5-6-13)29-11-18(25-12-29)26-20-16-4-3-7-30(16)28-22(23)27-20/h3-4,7-9,11-13H,5-6,10H2,1-2H3,(H,24,31)(H,26,27,28)
InChIKeyZJRGCQOYHFVAFL-UHFFFAOYSA-N
MW467.92 g/mol
LogP3.47
Rot. Bonds8

About 5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide

5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide (PubChem CID 142498379) has the molecular formula C22H22ClN7O3 and a molecular weight of 467.92 g/mol. Its IUPAC name is 5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide.

Molecular Properties

Compound Name5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide
PubChem CID142498379
Molecular FormulaC22H22ClN7O3
Molecular Weight467.92 g/mol
Exact Mass467.15
IUPAC Name5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide
SMILESCOc1cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)cc(C(=O)NCC2CC2)c1OC
InChIInChI=1S/C22H22ClN7O3/c1-32-17-9-14(8-15(19(17)33-2)21(31)24-10-13-5-6-13)29-11-18(25-12-29)26-20-16-4-3-7-30(16)28-22(23)27-20/h3-4,7-9,11-13H,5-6,10H2,1-2H3,(H,24,31)(H,26,27,28)
InChIKeyZJRGCQOYHFVAFL-UHFFFAOYSA-N
XLogP3.47
TPSA107.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.92
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide 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 5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide?
The IUPAC name of 5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide (CID 142498379) is 5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide.
What is the SMILES notation for 5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide?
The canonical SMILES for 5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide is COc1cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)cc(C(=O)NCC2CC2)c1OC.
What is the InChIKey of 5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide?
The InChIKey is ZJRGCQOYHFVAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O3/c1-32-17-9-14(8-15(19(17)33-2)21(31)24-10-13-5-6-13)29-11-18(25-12-29)26-20-16-4-3-7-30(16)28-22(23)27-20/h3-4,7-9,11-13H,5-6,10H2,1-2H3,(H,24,31)(H,26,27,28).
What are the key properties of 5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide?
5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide has a molecular weight of 467.92 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide is sourced from PubChem (CID 142498379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).