3-[7-methoxy-6-[[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-6-yl]methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole

C21H21N7O4 — CID 156518794

IUPAC3-[7-methoxy-6-[[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-6-yl]methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole
SMILESCOCCn1ccc2ccc(COc3nn4c(-c5cc(C)on5)nnc4cc3OC)nc21
InChIInChI=1S/C21H21N7O4/c1-13-10-16(26-32-13)20-24-23-18-11-17(30-3)21(25-28(18)20)31-12-15-5-4-14-6-7-27(8-9-29-2)19(14)22-15/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyAQEVJRTXSGXWMU-UHFFFAOYSA-N
MW435.44 g/mol
LogP2.67
Rot. Bonds8

About 3-[7-methoxy-6-[[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-6-yl]methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole

3-[7-methoxy-6-[[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-6-yl]methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole (PubChem CID 156518794) has the molecular formula C21H21N7O4 and a molecular weight of 435.44 g/mol. Its IUPAC name is 3-[7-methoxy-6-[[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-6-yl]methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[7-methoxy-6-[[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-6-yl]methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole
PubChem CID156518794
Molecular FormulaC21H21N7O4
Molecular Weight435.44 g/mol
Exact Mass435.17
IUPAC Name3-[7-methoxy-6-[[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-6-yl]methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole
SMILESCOCCn1ccc2ccc(COc3nn4c(-c5cc(C)on5)nnc4cc3OC)nc21
InChIInChI=1S/C21H21N7O4/c1-13-10-16(26-32-13)20-24-23-18-11-17(30-3)21(25-28(18)20)31-12-15-5-4-14-6-7-27(8-9-29-2)19(14)22-15/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyAQEVJRTXSGXWMU-UHFFFAOYSA-N
XLogP2.67
TPSA114.62 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.44
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 3-[7-methoxy-6-[[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-6-yl]methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole with MolForge

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Related Compounds

3-[6-[(6-ethoxy-2-pyridinyl)methoxy]-7-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole
CID 156518600
3-[7-methoxy-6-[(5-methylsulfonyl-2-pyridinyl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole
CID 156518595
3-[7-methoxy-6-[[5-(3-methoxypropoxy)pyrazin-2-yl]methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole
CID 156518604
3-[7-methoxy-6-(5,6,7,8-tetrahydro-1,7-naphthyridin-2-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole
CID 156518788
6-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
CID 156518847
4-methoxy-1-[2-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]butan-1-one
CID 156518601
3-[7-methoxy-6-[[5-(oxan-4-yloxy)-2-pyridinyl]methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole
CID 156518605
6-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 156518417
3-[7-methoxy-6-[[6-(oxan-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole
CID 156518488
4-[6-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]pyridazin-3-yl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one
CID 172561433
3-[7-methoxy-6-[[6-[1-(oxetan-3-yl)piperidin-3-yl]-2-pyridinyl]methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole
CID 156518802
2-[[2-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]bicyclo[1.1.1]pentane-1-carbonitrile
CID 166171794

Frequently Asked Questions

What is the IUPAC name of 3-[7-methoxy-6-[[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-6-yl]methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[7-methoxy-6-[[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-6-yl]methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole (CID 156518794) is 3-[7-methoxy-6-[[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-6-yl]methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[7-methoxy-6-[[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-6-yl]methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[7-methoxy-6-[[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-6-yl]methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole is COCCn1ccc2ccc(COc3nn4c(-c5cc(C)on5)nnc4cc3OC)nc21.
What is the InChIKey of 3-[7-methoxy-6-[[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-6-yl]methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole?
The InChIKey is AQEVJRTXSGXWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O4/c1-13-10-16(26-32-13)20-24-23-18-11-17(30-3)21(25-28(18)20)31-12-15-5-4-14-6-7-27(8-9-29-2)19(14)22-15/h4-7,10-11H,8-9,12H2,1-3H3.
What are the key properties of 3-[7-methoxy-6-[[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-6-yl]methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole?
3-[7-methoxy-6-[[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-6-yl]methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole has a molecular weight of 435.44 g/mol, XLogP of 2.67, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-methoxy-6-[[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-6-yl]methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 156518794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).