[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl methanesulfonate

C19H17FN6O4S — CID 135262404

IUPAC[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl methanesulfonate
SMILESCOc1cccc(-c2nc(Nc3ccncc3F)c3cc(COS(C)(=O)=O)cn3n2)n1
InChIInChI=1S/C19H17FN6O4S/c1-29-17-5-3-4-15(22-17)18-24-19(23-14-6-7-21-9-13(14)20)16-8-12(10-26(16)25-18)11-30-31(2,27)28/h3-10H,11H2,1-2H3,(H,21,23,24,25)
InChIKeyPOOCUJUTJDEMMC-UHFFFAOYSA-N
MW444.45 g/mol
LogP2.55
Rot. Bonds7

About [4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl methanesulfonate

[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl methanesulfonate (PubChem CID 135262404) has the molecular formula C19H17FN6O4S and a molecular weight of 444.45 g/mol. Its IUPAC name is [4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl methanesulfonate
PubChem CID135262404
Molecular FormulaC19H17FN6O4S
Molecular Weight444.45 g/mol
Exact Mass444.10
IUPAC Name[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl methanesulfonate
SMILESCOc1cccc(-c2nc(Nc3ccncc3F)c3cc(COS(C)(=O)=O)cn3n2)n1
InChIInChI=1S/C19H17FN6O4S/c1-29-17-5-3-4-15(22-17)18-24-19(23-14-6-7-21-9-13(14)20)16-8-12(10-26(16)25-18)11-30-31(2,27)28/h3-10H,11H2,1-2H3,(H,21,23,24,25)
InChIKeyPOOCUJUTJDEMMC-UHFFFAOYSA-N
XLogP2.55
TPSA120.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]cyclopropanesulfonamide
CID 135262294
(3R)-3-fluoro-4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]-2-methylbutan-2-ol
CID 135262420
(E)-4-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]but-3-en-1-ol
CID 126499772
N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)-7-phosphanylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 145236182
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
N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)-5-propoxypyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 145236206
N-[3-(difluoromethyl)-4-pyridinyl]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 135262249
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
1-[6-[4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]ethanone
CID 126499747
N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 126499823
1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-[2-(4-oxido-1-oxo-1,4-thiazinan-4-ium-4-yl)ethylamino]ethanol
CID 135262411
2-[2-(6-methoxy-2-pyridinyl)-4-phenoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]ethyl methanesulfonate
CID 126484205

Frequently Asked Questions

What is the IUPAC name of [4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl methanesulfonate?
The IUPAC name of [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) is [4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl methanesulfonate.
What is the SMILES notation for [4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl methanesulfonate?
The canonical SMILES for [4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl methanesulfonate is COc1cccc(-c2nc(Nc3ccncc3F)c3cc(COS(C)(=O)=O)cn3n2)n1.
What is the InChIKey of [4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl methanesulfonate?
The InChIKey is POOCUJUTJDEMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6O4S/c1-29-17-5-3-4-15(22-17)18-24-19(23-14-6-7-21-9-13(14)20)16-8-12(10-26(16)25-18)11-30-31(2,27)28/h3-10H,11H2,1-2H3,(H,21,23,24,25).
What are the key properties of [4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl methanesulfonate?
[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl methanesulfonate has a molecular weight of 444.45 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl methanesulfonate is sourced from PubChem (CID 135262404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).