N-[2-[2-(dimethylamino)ethoxy]-5-[[7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C26H27FN6O3 — CID 122475623

IUPACN-[2-[2-(dimethylamino)ethoxy]-5-[[7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc3ccc(-c4cccc(F)c4)n3n2)c(OC)cc1OCCN(C)C
InChIInChI=1S/C26H27FN6O3/c1-5-25(34)29-21-14-20(23(35-4)15-24(21)36-12-11-32(2)3)30-26-28-16-19-9-10-22(33(19)31-26)17-7-6-8-18(27)13-17/h5-10,13-16H,1,11-12H2,2-4H3,(H,29,34)(H,30,31)
InChIKeyQSQHWKYKUPHJHC-UHFFFAOYSA-N
MW490.54 g/mol
LogP4.35
Rot. Bonds10

About N-[2-[2-(dimethylamino)ethoxy]-5-[[7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethoxy]-5-[[7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 122475623) has the molecular formula C26H27FN6O3 and a molecular weight of 490.54 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethoxy]-5-[[7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethoxy]-5-[[7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID122475623
Molecular FormulaC26H27FN6O3
Molecular Weight490.54 g/mol
Exact Mass490.21
IUPAC NameN-[2-[2-(dimethylamino)ethoxy]-5-[[7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc3ccc(-c4cccc(F)c4)n3n2)c(OC)cc1OCCN(C)C
InChIInChI=1S/C26H27FN6O3/c1-5-25(34)29-21-14-20(23(35-4)15-24(21)36-12-11-32(2)3)30-26-28-16-19-9-10-22(33(19)31-26)17-7-6-8-18(27)13-17/h5-10,13-16H,1,11-12H2,2-4H3,(H,29,34)(H,30,31)
InChIKeyQSQHWKYKUPHJHC-UHFFFAOYSA-N
XLogP4.35
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.35
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-5-[[7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-5-[[7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 122475623) is N-[2-[2-(dimethylamino)ethoxy]-5-[[7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethoxy]-5-[[7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethoxy]-5-[[7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3ccc(-c4cccc(F)c4)n3n2)c(OC)cc1OCCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethoxy]-5-[[7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is QSQHWKYKUPHJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O3/c1-5-25(34)29-21-14-20(23(35-4)15-24(21)36-12-11-32(2)3)30-26-28-16-19-9-10-22(33(19)31-26)17-7-6-8-18(27)13-17/h5-10,13-16H,1,11-12H2,2-4H3,(H,29,34)(H,30,31).
What are the key properties of N-[2-[2-(dimethylamino)ethoxy]-5-[[7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethoxy]-5-[[7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 490.54 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethoxy]-5-[[7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 122475623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).