N-[5-[2-[(1-ethylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-2-methylphenyl]prop-2-enamide

C21H21N7O2 — CID 135329708

IUPACN-[5-[2-[(1-ethylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Oc2nc(Nc3cnn(CC)c3)nn3cccc23)ccc1C
InChIInChI=1S/C21H21N7O2/c1-4-19(29)24-17-11-16(9-8-14(17)3)30-20-18-7-6-10-28(18)26-21(25-20)23-15-12-22-27(5-2)13-15/h4,6-13H,1,5H2,2-3H3,(H,23,26)(H,24,29)
InChIKeyGWXCKYXHTNOQCT-UHFFFAOYSA-N
MW403.45 g/mol
LogP3.91
Rot. Bonds7

About N-[5-[2-[(1-ethylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-2-methylphenyl]prop-2-enamide

N-[5-[2-[(1-ethylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-2-methylphenyl]prop-2-enamide (PubChem CID 135329708) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is N-[5-[2-[(1-ethylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-2-methylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[2-[(1-ethylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-2-methylphenyl]prop-2-enamide
PubChem CID135329708
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC NameN-[5-[2-[(1-ethylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Oc2nc(Nc3cnn(CC)c3)nn3cccc23)ccc1C
InChIInChI=1S/C21H21N7O2/c1-4-19(29)24-17-11-16(9-8-14(17)3)30-20-18-7-6-10-28(18)26-21(25-20)23-15-12-22-27(5-2)13-15/h4,6-13H,1,5H2,2-3H3,(H,23,26)(H,24,29)
InChIKeyGWXCKYXHTNOQCT-UHFFFAOYSA-N
XLogP3.91
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-(4-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
CID 135329617
N-[4-fluoro-3-[2-[[1-(2-methylpropyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
CID 135329549
N-[3-[2-[4-(methylamino)anilino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
CID 162533579
N-[3-[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 163281077
N-[3-[2-(2,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 67966797
N-[3-[2-(2,3-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 67966802
N-[3-[5-methyl-2-(pyridin-2-ylamino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 59504956
2-[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]acetic acid
CID 129246813
3-amino-N-(1-ethylpyrazol-4-yl)-4-methylbenzamide
CID 43543182
N-(4-methyl-3-pyridinyl)prop-2-enamide
CID 63327303
2-[(1-ethylpyrazol-4-yl)amino]benzoic acid
CID 62231031
N-(1-ethylpyrazol-4-yl)-2-(prop-2-enylamino)acetamide
CID 79285076

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(1-ethylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-2-methylphenyl]prop-2-enamide?
The IUPAC name of N-[5-[2-[(1-ethylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-2-methylphenyl]prop-2-enamide (CID 135329708) is N-[5-[2-[(1-ethylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-2-methylphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[2-[(1-ethylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-2-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[2-[(1-ethylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-2-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Oc2nc(Nc3cnn(CC)c3)nn3cccc23)ccc1C.
What is the InChIKey of N-[5-[2-[(1-ethylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-2-methylphenyl]prop-2-enamide?
The InChIKey is GWXCKYXHTNOQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-4-19(29)24-17-11-16(9-8-14(17)3)30-20-18-7-6-10-28(18)26-21(25-20)23-15-12-22-27(5-2)13-15/h4,6-13H,1,5H2,2-3H3,(H,23,26)(H,24,29).
What are the key properties of N-[5-[2-[(1-ethylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-2-methylphenyl]prop-2-enamide?
N-[5-[2-[(1-ethylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-2-methylphenyl]prop-2-enamide has a molecular weight of 403.45 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(1-ethylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 135329708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).