2-[2-(6-methoxy-2-pyridinyl)-4-phenoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]ethyl methanesulfonate

C21H20N4O5S — CID 126484205

IUPAC2-[2-(6-methoxy-2-pyridinyl)-4-phenoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]ethyl methanesulfonate
SMILESCOc1cccc(-c2nc(Oc3ccccc3)c3c(CCOS(C)(=O)=O)ccn3n2)n1
InChIInChI=1S/C21H20N4O5S/c1-28-18-10-6-9-17(22-18)20-23-21(30-16-7-4-3-5-8-16)19-15(11-13-25(19)24-20)12-14-29-31(2,26)27/h3-11,13H,12,14H2,1-2H3
InChIKeyXETXHFZAMFXAPS-UHFFFAOYSA-N
MW440.48 g/mol
LogP3.11
Rot. Bonds8

About 2-[2-(6-methoxy-2-pyridinyl)-4-phenoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]ethyl methanesulfonate

2-[2-(6-methoxy-2-pyridinyl)-4-phenoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]ethyl methanesulfonate (PubChem CID 126484205) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is 2-[2-(6-methoxy-2-pyridinyl)-4-phenoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-(6-methoxy-2-pyridinyl)-4-phenoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]ethyl methanesulfonate
PubChem CID126484205
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC Name2-[2-(6-methoxy-2-pyridinyl)-4-phenoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]ethyl methanesulfonate
SMILESCOc1cccc(-c2nc(Oc3ccccc3)c3c(CCOS(C)(=O)=O)ccn3n2)n1
InChIInChI=1S/C21H20N4O5S/c1-28-18-10-6-9-17(22-18)20-23-21(30-16-7-4-3-5-8-16)19-15(11-13-25(19)24-20)12-14-29-31(2,26)27/h3-11,13H,12,14H2,1-2H3
InChIKeyXETXHFZAMFXAPS-UHFFFAOYSA-N
XLogP3.11
TPSA104.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[2-(6-methoxy-2-pyridinyl)-4-phenoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]ethyl methanesulfonate with MolForge

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Related Compounds

2-(6-methoxy-2-pyridinyl)-6-nona-3,7-diynyl-4-phenoxypyrrolo[2,1-f][1,2,4]triazine
CID 126499500
[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl methanesulfonate
CID 135262404
2-methoxy-6-[2-(4-phenoxyphenoxy)ethoxy]pyridine
CID 13386756
2-(6-fluoro-2-pyridinyl)-4-phenoxypyrrolo[2,1-f][1,2,4]triazine
CID 126499774
5-chloro-2-(6-methoxy-2-pyridinyl)-N-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 126499369
N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)-5-propoxypyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 145236206
1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylpropan-2-ol
CID 126499713
2-(6-methoxy-2-pyridinyl)-4-pyrrolo[3,2-c]pyridin-1-ylpyrrolo[2,1-f][1,2,4]triazine
CID 126677318
2-phenoxy-6-(6-phenoxy-2-pyridinyl)pyridine
CID 10735915
2-(6-phenyl-1,2,4,5-tetrazin-3-yl)ethyl methanesulfonate
CID 122453818
6-ethenyl-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;6-ethenyl-2-(6-methoxy-2-pyridinyl)-4-phenoxypyrrolo[2,1-f][1,2,4]triazine;6-ethyl-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;3-fluoropyridin-4-amine
CID 159778733
2-[6-(6-methoxypyridazin-3-yl)naphthalen-2-yl]ethyl methanesulfonate
CID 87270467

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-methoxy-2-pyridinyl)-4-phenoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]ethyl methanesulfonate?
The IUPAC name of 2-[2-(6-methoxy-2-pyridinyl)-4-phenoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]ethyl methanesulfonate (CID 126484205) is 2-[2-(6-methoxy-2-pyridinyl)-4-phenoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-(6-methoxy-2-pyridinyl)-4-phenoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[2-(6-methoxy-2-pyridinyl)-4-phenoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]ethyl methanesulfonate is COc1cccc(-c2nc(Oc3ccccc3)c3c(CCOS(C)(=O)=O)ccn3n2)n1.
What is the InChIKey of 2-[2-(6-methoxy-2-pyridinyl)-4-phenoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]ethyl methanesulfonate?
The InChIKey is XETXHFZAMFXAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S/c1-28-18-10-6-9-17(22-18)20-23-21(30-16-7-4-3-5-8-16)19-15(11-13-25(19)24-20)12-14-29-31(2,26)27/h3-11,13H,12,14H2,1-2H3.
What are the key properties of 2-[2-(6-methoxy-2-pyridinyl)-4-phenoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]ethyl methanesulfonate?
2-[2-(6-methoxy-2-pyridinyl)-4-phenoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]ethyl methanesulfonate has a molecular weight of 440.48 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-methoxy-2-pyridinyl)-4-phenoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]ethyl methanesulfonate is sourced from PubChem (CID 126484205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).