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

C19H18ClN7O2 — CID 137363485

IUPAC3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N,N-dimethylbenzamide
SMILESCOc1cc(C(=O)N(C)C)cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)c1
InChIInChI=1S/C19H18ClN7O2/c1-25(2)18(28)12-7-13(9-14(8-12)29-3)26-10-16(21-11-26)22-17-15-5-4-6-27(15)24-19(20)23-17/h4-11H,1-3H3,(H,22,23,24)
InChIKeyBYOPZYYVNYEDOP-UHFFFAOYSA-N
MW411.85 g/mol
LogP3.02
Rot. Bonds5

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

3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N,N-dimethylbenzamide (PubChem CID 137363485) has the molecular formula C19H18ClN7O2 and a molecular weight of 411.85 g/mol. Its IUPAC name is 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N,N-dimethylbenzamide
PubChem CID137363485
Molecular FormulaC19H18ClN7O2
Molecular Weight411.85 g/mol
Exact Mass411.12
IUPAC Name3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N,N-dimethylbenzamide
SMILESCOc1cc(C(=O)N(C)C)cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)c1
InChIInChI=1S/C19H18ClN7O2/c1-25(2)18(28)12-7-13(9-14(8-12)29-3)26-10-16(21-11-26)22-17-15-5-4-6-27(15)24-19(20)23-17/h4-11H,1-3H3,(H,22,23,24)
InChIKeyBYOPZYYVNYEDOP-UHFFFAOYSA-N
XLogP3.02
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N,N-dimethylbenzamide (CID 137363485) is 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N,N-dimethylbenzamide is COc1cc(C(=O)N(C)C)cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)c1.
What is the InChIKey of 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N,N-dimethylbenzamide?
The InChIKey is BYOPZYYVNYEDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN7O2/c1-25(2)18(28)12-7-13(9-14(8-12)29-3)26-10-16(21-11-26)22-17-15-5-4-6-27(15)24-19(20)23-17/h4-11H,1-3H3,(H,22,23,24).
What are the key properties of 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N,N-dimethylbenzamide?
3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N,N-dimethylbenzamide has a molecular weight of 411.85 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N,N-dimethylbenzamide is sourced from PubChem (CID 137363485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).