4-[4-amino-5-(2,3-dimethylimidazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(2,2,6-trimethyl-3-oxomorpholin-4-yl)benzonitrile

C25H26N8O2 — CID 130363635

IUPAC4-[4-amino-5-(2,3-dimethylimidazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(2,2,6-trimethyl-3-oxomorpholin-4-yl)benzonitrile
SMILESCc1ncc(-c2cc(-c3ccc(C#N)c(N4CC(C)OC(C)(C)C4=O)c3)n3ncnc(N)c23)n1C
InChIInChI=1S/C25H26N8O2/c1-14-12-32(24(34)25(3,4)35-14)19-8-16(6-7-17(19)10-26)20-9-18(21-11-28-15(2)31(21)5)22-23(27)29-13-30-33(20)22/h6-9,11,13-14H,12H2,1-5H3,(H2,27,29,30)
InChIKeyDLOKYSJVONXLJR-UHFFFAOYSA-N
MW470.54 g/mol
LogP3.09
Rot. Bonds3

About 4-[4-amino-5-(2,3-dimethylimidazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(2,2,6-trimethyl-3-oxomorpholin-4-yl)benzonitrile

4-[4-amino-5-(2,3-dimethylimidazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(2,2,6-trimethyl-3-oxomorpholin-4-yl)benzonitrile (PubChem CID 130363635) has the molecular formula C25H26N8O2 and a molecular weight of 470.54 g/mol. Its IUPAC name is 4-[4-amino-5-(2,3-dimethylimidazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(2,2,6-trimethyl-3-oxomorpholin-4-yl)benzonitrile.

Molecular Properties

Compound Name4-[4-amino-5-(2,3-dimethylimidazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(2,2,6-trimethyl-3-oxomorpholin-4-yl)benzonitrile
PubChem CID130363635
Molecular FormulaC25H26N8O2
Molecular Weight470.54 g/mol
Exact Mass470.22
IUPAC Name4-[4-amino-5-(2,3-dimethylimidazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(2,2,6-trimethyl-3-oxomorpholin-4-yl)benzonitrile
SMILESCc1ncc(-c2cc(-c3ccc(C#N)c(N4CC(C)OC(C)(C)C4=O)c3)n3ncnc(N)c23)n1C
InChIInChI=1S/C25H26N8O2/c1-14-12-32(24(34)25(3,4)35-14)19-8-16(6-7-17(19)10-26)20-9-18(21-11-28-15(2)31(21)5)22-23(27)29-13-30-33(20)22/h6-9,11,13-14H,12H2,1-5H3,(H2,27,29,30)
InChIKeyDLOKYSJVONXLJR-UHFFFAOYSA-N
XLogP3.09
TPSA127.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[4-amino-5-(2,3-dimethylimidazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(2,2,6-trimethyl-3-oxomorpholin-4-yl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-(2,3-dimethylimidazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(2,2,6-trimethyl-3-oxomorpholin-4-yl)benzonitrile?
The IUPAC name of 4-[4-amino-5-(2,3-dimethylimidazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(2,2,6-trimethyl-3-oxomorpholin-4-yl)benzonitrile (CID 130363635) is 4-[4-amino-5-(2,3-dimethylimidazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(2,2,6-trimethyl-3-oxomorpholin-4-yl)benzonitrile.
What is the SMILES notation for 4-[4-amino-5-(2,3-dimethylimidazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(2,2,6-trimethyl-3-oxomorpholin-4-yl)benzonitrile?
The canonical SMILES for 4-[4-amino-5-(2,3-dimethylimidazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(2,2,6-trimethyl-3-oxomorpholin-4-yl)benzonitrile is Cc1ncc(-c2cc(-c3ccc(C#N)c(N4CC(C)OC(C)(C)C4=O)c3)n3ncnc(N)c23)n1C.
What is the InChIKey of 4-[4-amino-5-(2,3-dimethylimidazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(2,2,6-trimethyl-3-oxomorpholin-4-yl)benzonitrile?
The InChIKey is DLOKYSJVONXLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O2/c1-14-12-32(24(34)25(3,4)35-14)19-8-16(6-7-17(19)10-26)20-9-18(21-11-28-15(2)31(21)5)22-23(27)29-13-30-33(20)22/h6-9,11,13-14H,12H2,1-5H3,(H2,27,29,30).
What are the key properties of 4-[4-amino-5-(2,3-dimethylimidazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(2,2,6-trimethyl-3-oxomorpholin-4-yl)benzonitrile?
4-[4-amino-5-(2,3-dimethylimidazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(2,2,6-trimethyl-3-oxomorpholin-4-yl)benzonitrile has a molecular weight of 470.54 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-5-(2,3-dimethylimidazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(2,2,6-trimethyl-3-oxomorpholin-4-yl)benzonitrile is sourced from PubChem (CID 130363635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).