N-[2-[(4-fluorophenyl)-(2-hydroxyethoxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide

C21H24FN5O2 — CID 91557836

IUPACN-[2-[(4-fluorophenyl)-(2-hydroxyethoxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide
SMILESC/N=C(\C=C(C)C)Nc1nc(C(OCCO)c2ccc(F)cc2)nn2cccc12
InChIInChI=1S/C21H24FN5O2/c1-14(2)13-18(23-3)24-20-17-5-4-10-27(17)26-21(25-20)19(29-12-11-28)15-6-8-16(22)9-7-15/h4-10,13,19,28H,11-12H2,1-3H3,(H,23,24,25,26)
InChIKeyKYAGGPPPNQPGEG-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.37
Rot. Bonds7

About N-[2-[(4-fluorophenyl)-(2-hydroxyethoxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide

N-[2-[(4-fluorophenyl)-(2-hydroxyethoxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide (PubChem CID 91557836) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)-(2-hydroxyethoxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)-(2-hydroxyethoxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide
PubChem CID91557836
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC NameN-[2-[(4-fluorophenyl)-(2-hydroxyethoxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide
SMILESC/N=C(\C=C(C)C)Nc1nc(C(OCCO)c2ccc(F)cc2)nn2cccc12
InChIInChI=1S/C21H24FN5O2/c1-14(2)13-18(23-3)24-20-17-5-4-10-27(17)26-21(25-20)19(29-12-11-28)15-6-8-16(22)9-7-15/h4-10,13,19,28H,11-12H2,1-3H3,(H,23,24,25,26)
InChIKeyKYAGGPPPNQPGEG-UHFFFAOYSA-N
XLogP3.37
TPSA84.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-{[2-(4-{5-[(1-ethyl-1H-pyrazol-3-yl)amino]-1H-[1,2,3]triazolo[4,5-d]pyrimidin-1-yl}phenyl)propan-2-yl]oxy}ethan-1-ol
CID 90655897
7-[2-(1-Imidazolyl)-5-methylimidazo[1,5-b]pyridazin-7-yl]-1-phenyl-1-heptanone
CID 455594
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine
CID 24798754
(2R,3S,5R)-5-(11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 127050132
(2R,3S,5R)-5-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 127051045
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)oxan-3-amine
CID 127052289
Pyrrollo-A
CID 25000917
(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 56947692
1-[3-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea
CID 73388357
(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 118068894
(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 118068895
(2S,3R,4R,5R)-2-[4-amino-5-(1H-imidazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-3,4-diol
CID 135895395

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)-(2-hydroxyethoxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide?
The IUPAC name of N-[2-[(4-fluorophenyl)-(2-hydroxyethoxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide (CID 91557836) is N-[2-[(4-fluorophenyl)-(2-hydroxyethoxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)-(2-hydroxyethoxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)-(2-hydroxyethoxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide is C/N=C(\C=C(C)C)Nc1nc(C(OCCO)c2ccc(F)cc2)nn2cccc12.
What is the InChIKey of N-[2-[(4-fluorophenyl)-(2-hydroxyethoxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide?
The InChIKey is KYAGGPPPNQPGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-14(2)13-18(23-3)24-20-17-5-4-10-27(17)26-21(25-20)19(29-12-11-28)15-6-8-16(22)9-7-15/h4-10,13,19,28H,11-12H2,1-3H3,(H,23,24,25,26).
What are the key properties of N-[2-[(4-fluorophenyl)-(2-hydroxyethoxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide?
N-[2-[(4-fluorophenyl)-(2-hydroxyethoxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide has a molecular weight of 397.45 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluorophenyl)-(2-hydroxyethoxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide is sourced from PubChem (CID 91557836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).