N-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-6-yl)phenyl]methyl]prop-2-enamide

C16H15N5O — CID 163209198

IUPACN-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-6-yl)phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(-c2cc3c(N)ncnn3c2)cc1
InChIInChI=1S/C16H15N5O/c1-2-15(22)18-8-11-3-5-12(6-4-11)13-7-14-16(17)19-10-20-21(14)9-13/h2-7,9-10H,1,8H2,(H,18,22)(H2,17,19,20)
InChIKeyYWOYPDBHVUBQTR-UHFFFAOYSA-N
MW293.33 g/mol
LogP1.78
Rot. Bonds4

About N-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-6-yl)phenyl]methyl]prop-2-enamide

N-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-6-yl)phenyl]methyl]prop-2-enamide (PubChem CID 163209198) has the molecular formula C16H15N5O and a molecular weight of 293.33 g/mol. Its IUPAC name is N-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-6-yl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-6-yl)phenyl]methyl]prop-2-enamide
PubChem CID163209198
Molecular FormulaC16H15N5O
Molecular Weight293.33 g/mol
Exact Mass293.13
IUPAC NameN-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-6-yl)phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(-c2cc3c(N)ncnn3c2)cc1
InChIInChI=1S/C16H15N5O/c1-2-15(22)18-8-11-3-5-12(6-4-11)13-7-14-16(17)19-10-20-21(14)9-13/h2-7,9-10H,1,8H2,(H,18,22)(H2,17,19,20)
InChIKeyYWOYPDBHVUBQTR-UHFFFAOYSA-N
XLogP1.78
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Bms-582949
CID 10409068
(3~{R})-3-[4-[[4-(4-ethanoylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide
CID 133107906
4-amino-N-[3-[[(4-methylphenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 44518503
5-amino-N-[3-(2,5-dimethylphenyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063100
US10774086, Example 7
CID 134551551
US10774086, Example 2
CID 134551579
4-(8-(tert-Butyl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazin-2-one
CID 117977934
N-Desesethylzaleplon
CID 9993635
6-Phenyl-N-(Pyridin-4-Yl)pyrrolo[2,1-F][1,2,4]triazin-4-Amine
CID 77068235
Biarylphenylalanine (S)-Fluoropyrrolidide Amide 26
CID 91895718
4-[6-(Benzylamino)imidazo[1,2-B]pyridazin-3-Yl]benzonitrile
CID 122179540
5,7-Dimethyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid benzylamide
CID 755926

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-6-yl)phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-6-yl)phenyl]methyl]prop-2-enamide (CID 163209198) is N-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-6-yl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-6-yl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-6-yl)phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccc(-c2cc3c(N)ncnn3c2)cc1.
What is the InChIKey of N-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-6-yl)phenyl]methyl]prop-2-enamide?
The InChIKey is YWOYPDBHVUBQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O/c1-2-15(22)18-8-11-3-5-12(6-4-11)13-7-14-16(17)19-10-20-21(14)9-13/h2-7,9-10H,1,8H2,(H,18,22)(H2,17,19,20).
What are the key properties of N-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-6-yl)phenyl]methyl]prop-2-enamide?
N-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-6-yl)phenyl]methyl]prop-2-enamide has a molecular weight of 293.33 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-6-yl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 163209198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).