4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzaldehyde

C18H19N5O2 — CID 89351147

IUPAC4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzaldehyde
SMILESNc1ncnn2c(CN3CCOCC3)cc(-c3ccc(C=O)cc3)c12
InChIInChI=1S/C18H19N5O2/c19-18-17-16(14-3-1-13(11-24)2-4-14)9-15(23(17)21-12-20-18)10-22-5-7-25-8-6-22/h1-4,9,11-12H,5-8,10H2,(H2,19,20,21)
InChIKeyWKINCLAIWZQNGM-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.62
Rot. Bonds4

About 4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzaldehyde

4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzaldehyde (PubChem CID 89351147) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzaldehyde.

Molecular Properties

Compound Name4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzaldehyde
PubChem CID89351147
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzaldehyde
SMILESNc1ncnn2c(CN3CCOCC3)cc(-c3ccc(C=O)cc3)c12
InChIInChI=1S/C18H19N5O2/c19-18-17-16(14-3-1-13(11-24)2-4-14)9-15(23(17)21-12-20-18)10-22-5-7-25-8-6-22/h1-4,9,11-12H,5-8,10H2,(H2,19,20,21)
InChIKeyWKINCLAIWZQNGM-UHFFFAOYSA-N
XLogP1.62
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzaldehyde?
The IUPAC name of 4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzaldehyde (CID 89351147) is 4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzaldehyde.
What is the SMILES notation for 4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzaldehyde?
The canonical SMILES for 4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzaldehyde is Nc1ncnn2c(CN3CCOCC3)cc(-c3ccc(C=O)cc3)c12.
What is the InChIKey of 4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzaldehyde?
The InChIKey is WKINCLAIWZQNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c19-18-17-16(14-3-1-13(11-24)2-4-14)9-15(23(17)21-12-20-18)10-22-5-7-25-8-6-22/h1-4,9,11-12H,5-8,10H2,(H2,19,20,21).
What are the key properties of 4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzaldehyde?
4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzaldehyde has a molecular weight of 337.38 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzaldehyde is sourced from PubChem (CID 89351147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).