methyl 4-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzoate

C24H21N5O3 — CID 155310863

IUPACmethyl 4-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzoate
SMILESC=C(C)C(=O)Nc1ccc(-c2cn3ncnc(N)c3c2-c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C24H21N5O3/c1-14(2)23(30)28-18-10-8-15(9-11-18)19-12-29-21(22(25)26-13-27-29)20(19)16-4-6-17(7-5-16)24(31)32-3/h4-13H,1H2,2-3H3,(H,28,30)(H2,25,26,27)
InChIKeyPTZXBYMINPQNFW-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.95
Rot. Bonds5

About methyl 4-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzoate

methyl 4-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzoate (PubChem CID 155310863) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is methyl 4-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzoate
PubChem CID155310863
Molecular FormulaC24H21N5O3
Molecular Weight427.46 g/mol
Exact Mass427.16
IUPAC Namemethyl 4-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzoate
SMILESC=C(C)C(=O)Nc1ccc(-c2cn3ncnc(N)c3c2-c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C24H21N5O3/c1-14(2)23(30)28-18-10-8-15(9-11-18)19-12-29-21(22(25)26-13-27-29)20(19)16-4-6-17(7-5-16)24(31)32-3/h4-13H,1H2,2-3H3,(H,28,30)(H2,25,26,27)
InChIKeyPTZXBYMINPQNFW-UHFFFAOYSA-N
XLogP3.95
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-amino-6-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea
CID 150398039
4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-hydroxyethyl)benzamide
CID 155308956
4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
CID 69387843
N-[4-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-methylprop-2-enamide
CID 155308889
1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(2-propan-2-ylphenyl)urea
CID 174511106
N-[4-[4-amino-5-[4-(3-methoxypiperidine-1-carbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155722932
butyl 4-(2-methylprop-2-enoylamino)benzoate
CID 46708094
1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(4-bromo-2-fluorophenyl)urea
CID 174511006
methyl 2-[4-[4-amino-6-(2,2,2-trifluoroethylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]anilino]-1H-benzimidazole-4-carboxylate
CID 58118791
methyl 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxybenzoate
CID 171617520
N-[4-[4-amino-7-methyl-5-[4-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155308969
N-[4-[4-amino-7-methyl-5-[4-[1-[[(3S)-oxolan-3-yl]amino]ethenyl]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 169284282

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzoate?
The IUPAC name of methyl 4-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzoate (CID 155310863) is methyl 4-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzoate?
The canonical SMILES for methyl 4-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzoate is C=C(C)C(=O)Nc1ccc(-c2cn3ncnc(N)c3c2-c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzoate?
The InChIKey is PTZXBYMINPQNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3/c1-14(2)23(30)28-18-10-8-15(9-11-18)19-12-29-21(22(25)26-13-27-29)20(19)16-4-6-17(7-5-16)24(31)32-3/h4-13H,1H2,2-3H3,(H,28,30)(H2,25,26,27).
What are the key properties of methyl 4-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzoate?
methyl 4-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzoate has a molecular weight of 427.46 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzoate is sourced from PubChem (CID 155310863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).