3-(aminomethyl)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid

C22H20N4O3 — CID 22179547

IUPAC3-(aminomethyl)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid
SMILESCc1c(C(=O)O)cn2ncc(CN)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C22H20N4O3/c1-14-19(22(27)28)13-26-21(14)20(15(11-23)12-24-26)25-16-7-9-18(10-8-16)29-17-5-3-2-4-6-17/h2-10,12-13,25H,11,23H2,1H3,(H,27,28)
InChIKeySZVNPGYDGVABCS-UHFFFAOYSA-N
MW388.43 g/mol
LogP4.34
Rot. Bonds6

About 3-(aminomethyl)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid

3-(aminomethyl)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid (PubChem CID 22179547) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 3-(aminomethyl)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid.

Molecular Properties

Compound Name3-(aminomethyl)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid
PubChem CID22179547
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name3-(aminomethyl)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid
SMILESCc1c(C(=O)O)cn2ncc(CN)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C22H20N4O3/c1-14-19(22(27)28)13-26-21(14)20(15(11-23)12-24-26)25-16-7-9-18(10-8-16)29-17-5-3-2-4-6-17/h2-10,12-13,25H,11,23H2,1H3,(H,27,28)
InChIKeySZVNPGYDGVABCS-UHFFFAOYSA-N
XLogP4.34
TPSA101.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The IUPAC name of 3-(aminomethyl)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid (CID 22179547) is 3-(aminomethyl)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid.
What is the SMILES notation for 3-(aminomethyl)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The canonical SMILES for 3-(aminomethyl)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid is Cc1c(C(=O)O)cn2ncc(CN)c(Nc3ccc(Oc4ccccc4)cc3)c12.
What is the InChIKey of 3-(aminomethyl)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The InChIKey is SZVNPGYDGVABCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-14-19(22(27)28)13-26-21(14)20(15(11-23)12-24-26)25-16-7-9-18(10-8-16)29-17-5-3-2-4-6-17/h2-10,12-13,25H,11,23H2,1H3,(H,27,28).
What are the key properties of 3-(aminomethyl)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid?
3-(aminomethyl)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid has a molecular weight of 388.43 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid is sourced from PubChem (CID 22179547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).