3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one

C25H26ClN5O4 — CID 58423492

IUPAC3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC=C(CN)OC(C)(C)COc1ccc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)cc1OC
InChIInChI=1S/C25H26ClN5O4/c1-16(11-27)35-25(2,3)14-34-22-8-6-19(10-23(22)33-4)30-15-29-31-13-17(9-21(31)24(30)32)20-7-5-18(26)12-28-20/h5-10,12-13,15H,1,11,14,27H2,2-4H3
InChIKeyGAMSWQYOPDBVIB-UHFFFAOYSA-N
MW495.97 g/mol
LogP3.86
Rot. Bonds9

About 3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one

3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 58423492) has the molecular formula C25H26ClN5O4 and a molecular weight of 495.97 g/mol. Its IUPAC name is 3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID58423492
Molecular FormulaC25H26ClN5O4
Molecular Weight495.97 g/mol
Exact Mass495.17
IUPAC Name3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC=C(CN)OC(C)(C)COc1ccc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)cc1OC
InChIInChI=1S/C25H26ClN5O4/c1-16(11-27)35-25(2,3)14-34-22-8-6-19(10-23(22)33-4)30-15-29-31-13-17(9-21(31)24(30)32)20-7-5-18(26)12-28-20/h5-10,12-13,15H,1,11,14,27H2,2-4H3
InChIKeyGAMSWQYOPDBVIB-UHFFFAOYSA-N
XLogP3.86
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.97
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 58423492) is 3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is C=C(CN)OC(C)(C)COc1ccc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)cc1OC.
What is the InChIKey of 3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is GAMSWQYOPDBVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O4/c1-16(11-27)35-25(2,3)14-34-22-8-6-19(10-23(22)33-4)30-15-29-31-13-17(9-21(31)24(30)32)20-7-5-18(26)12-28-20/h5-10,12-13,15H,1,11,14,27H2,2-4H3.
What are the key properties of 3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 495.97 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 58423492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).