[1-[4-[[(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium

C20H21FN7OTl — CID 165126504

IUPAC[1-[4-[[(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium
SMILESCCc1nc2ncc(C)cn2c1C(=O)NCc1ccc(N2CCN([Tl])C=N2)c(F)c1
InChIInChI=1S/C20H22FN7O.Tl/c1-3-16-18(27-11-13(2)9-24-20(27)26-16)19(29)23-10-14-4-5-17(15(21)8-14)28-7-6-22-12-25-28;/h4-5,8-9,11-12H,3,6-7,10H2,1-2H3,(H2,22,23,25,29);/q;+1/p-1
InChIKeyMYRKGWMFNFXSTA-UHFFFAOYSA-M
MW598.82 g/mol
LogP1.82
Rot. Bonds5

About [1-[4-[[(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium

[1-[4-[[(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium (PubChem CID 165126504) has the molecular formula C20H21FN7OTl and a molecular weight of 598.82 g/mol. Its IUPAC name is [1-[4-[[(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium.

Molecular Properties

Compound Name[1-[4-[[(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium
PubChem CID165126504
Molecular FormulaC20H21FN7OTl
Molecular Weight598.82 g/mol
Exact Mass599.15
IUPAC Name[1-[4-[[(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium
SMILESCCc1nc2ncc(C)cn2c1C(=O)NCc1ccc(N2CCN([Tl])C=N2)c(F)c1
InChIInChI=1S/C20H22FN7O.Tl/c1-3-16-18(27-11-13(2)9-24-20(27)26-16)19(29)23-10-14-4-5-17(15(21)8-14)28-7-6-22-12-25-28;/h4-5,8-9,11-12H,3,6-7,10H2,1-2H3,(H2,22,23,25,29);/q;+1/p-1
InChIKeyMYRKGWMFNFXSTA-UHFFFAOYSA-M
XLogP1.82
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.82
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-[4-[[(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium with MolForge

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Related Compounds

[1-[4-[[(11-ethyl-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium
CID 156649146
2-ethyl-6-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-methylimidazo[1,2-a]pyrimidine-3-carboxamide
CID 165413928
2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide
CID 165413743
2-ethyl-6-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-phenylmethoxyimidazo[1,2-a]pyrimidine-3-carboxamide;molecular hydrogen
CID 165126411
2-ethyl-N-[[4-(4-ethylsulfonyl-5,6-dihydro-1,2,4-triazin-1-yl)-3-fluorophenyl]methyl]-6-fluoro-7-oxo-8H-imidazo[1,2-a]pyrimidine-3-carboxamide
CID 165126444
[1-[4-[[(11-ethyl-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-3-methoxy-5,6-dihydro-1,2,4-triazin-4-yl]thallium
CID 156649147
6-chloro-N-[[3,5-difluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyrimidine-3-carboxamide
CID 165413669
2-ethyl-6-methyl-N-[[4-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
CID 165126629
6-ethyl-N-[[3-fluoro-4-(4-methyliodanuidyl-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]methyl]-2-methyl-2,3-dihydroimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 156649128
2-ethyl-6-methyl-N-[[2-[5-(trifluoromethylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]pyrimidin-5-yl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
CID 165126668
2-ethyl-N-[[3-(1,2,4,5,6,7-hexahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide
CID 165126726
ethane;2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carboxylic acid
CID 156649042

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium?
The IUPAC name of [1-[4-[[(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium (CID 165126504) is [1-[4-[[(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium.
What is the SMILES notation for [1-[4-[[(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium?
The canonical SMILES for [1-[4-[[(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium is CCc1nc2ncc(C)cn2c1C(=O)NCc1ccc(N2CCN([Tl])C=N2)c(F)c1.
What is the InChIKey of [1-[4-[[(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium?
The InChIKey is MYRKGWMFNFXSTA-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22FN7O.Tl/c1-3-16-18(27-11-13(2)9-24-20(27)26-16)19(29)23-10-14-4-5-17(15(21)8-14)28-7-6-22-12-25-28;/h4-5,8-9,11-12H,3,6-7,10H2,1-2H3,(H2,22,23,25,29);/q;+1/p-1.
What are the key properties of [1-[4-[[(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium?
[1-[4-[[(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium has a molecular weight of 598.82 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium is sourced from PubChem (CID 165126504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).