N-[3-[2-[4-(methylamino)anilino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide

C22H20N6O2 — CID 162533579

IUPACN-[3-[2-[4-(methylamino)anilino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(NC)cc3)nn3cccc23)c1
InChIInChI=1S/C22H20N6O2/c1-3-20(29)24-17-6-4-7-18(14-17)30-21-19-8-5-13-28(19)27-22(26-21)25-16-11-9-15(23-2)10-12-16/h3-14,23H,1H2,2H3,(H,24,29)(H,25,27)
InChIKeyIGBRWMNNUUSACP-UHFFFAOYSA-N
MW400.44 g/mol
LogP4.43
Rot. Bonds7

About N-[3-[2-[4-(methylamino)anilino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[2-[4-(methylamino)anilino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 162533579) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[3-[2-[4-(methylamino)anilino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[4-(methylamino)anilino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID162533579
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC NameN-[3-[2-[4-(methylamino)anilino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(NC)cc3)nn3cccc23)c1
InChIInChI=1S/C22H20N6O2/c1-3-20(29)24-17-6-4-7-18(14-17)30-21-19-8-5-13-28(19)27-22(26-21)25-16-11-9-15(23-2)10-12-16/h3-14,23H,1H2,2H3,(H,24,29)(H,25,27)
InChIKeyIGBRWMNNUUSACP-UHFFFAOYSA-N
XLogP4.43
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[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
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-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 162676477
N-[3-[5-methyl-2-(pyridin-2-ylamino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 59504956
N-[3-[5-methoxy-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 59174589
N-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]phenyl]prop-2-enamide
CID 71695662
N-[3-[2-(2,3-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 67966802
N-[3-[6-(methylamino)naphthalen-2-yl]phenyl]prop-2-enamide
CID 162526691
N-[3-[2-[(6-methylsulfanyl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;hydrate
CID 157227201
N-[3-[2-(2,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 67966797
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-methylsulfinylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 129144570

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-(methylamino)anilino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[4-(methylamino)anilino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide (CID 162533579) is N-[3-[2-[4-(methylamino)anilino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[4-(methylamino)anilino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[4-(methylamino)anilino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(NC)cc3)nn3cccc23)c1.
What is the InChIKey of N-[3-[2-[4-(methylamino)anilino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is IGBRWMNNUUSACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-3-20(29)24-17-6-4-7-18(14-17)30-21-19-8-5-13-28(19)27-22(26-21)25-16-11-9-15(23-2)10-12-16/h3-14,23H,1H2,2H3,(H,24,29)(H,25,27).
What are the key properties of N-[3-[2-[4-(methylamino)anilino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[2-[4-(methylamino)anilino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 400.44 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(methylamino)anilino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 162533579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).