2-[2-[[6-[3-(aminomethyl)phenyl]imidazo[1,2-b]pyridazine-8-carbonyl]amino]phenyl]acetic acid

C22H19N5O3 — CID 139561910

IUPAC2-[2-[[6-[3-(aminomethyl)phenyl]imidazo[1,2-b]pyridazine-8-carbonyl]amino]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(C(=O)Nc3ccccc3CC(=O)O)c3nccn3n2)c1
InChIInChI=1S/C22H19N5O3/c23-13-14-4-3-6-15(10-14)19-12-17(21-24-8-9-27(21)26-19)22(30)25-18-7-2-1-5-16(18)11-20(28)29/h1-10,12H,11,13,23H2,(H,25,30)(H,28,29)
InChIKeyKWDLNCLFUVDHLM-UHFFFAOYSA-N
MW401.43 g/mol
LogP2.73
Rot. Bonds6

About 2-[2-[[6-[3-(aminomethyl)phenyl]imidazo[1,2-b]pyridazine-8-carbonyl]amino]phenyl]acetic acid

2-[2-[[6-[3-(aminomethyl)phenyl]imidazo[1,2-b]pyridazine-8-carbonyl]amino]phenyl]acetic acid (PubChem CID 139561910) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is 2-[2-[[6-[3-(aminomethyl)phenyl]imidazo[1,2-b]pyridazine-8-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[6-[3-(aminomethyl)phenyl]imidazo[1,2-b]pyridazine-8-carbonyl]amino]phenyl]acetic acid
PubChem CID139561910
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC Name2-[2-[[6-[3-(aminomethyl)phenyl]imidazo[1,2-b]pyridazine-8-carbonyl]amino]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(C(=O)Nc3ccccc3CC(=O)O)c3nccn3n2)c1
InChIInChI=1S/C22H19N5O3/c23-13-14-4-3-6-15(10-14)19-12-17(21-24-8-9-27(21)26-19)22(30)25-18-7-2-1-5-16(18)11-20(28)29/h1-10,12H,11,13,23H2,(H,25,30)(H,28,29)
InChIKeyKWDLNCLFUVDHLM-UHFFFAOYSA-N
XLogP2.73
TPSA122.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-[3-(aminomethyl)phenyl]imidazo[1,2-b]pyridazine-8-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[6-[3-(aminomethyl)phenyl]imidazo[1,2-b]pyridazine-8-carbonyl]amino]phenyl]acetic acid (CID 139561910) is 2-[2-[[6-[3-(aminomethyl)phenyl]imidazo[1,2-b]pyridazine-8-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[6-[3-(aminomethyl)phenyl]imidazo[1,2-b]pyridazine-8-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[6-[3-(aminomethyl)phenyl]imidazo[1,2-b]pyridazine-8-carbonyl]amino]phenyl]acetic acid is NCc1cccc(-c2cc(C(=O)Nc3ccccc3CC(=O)O)c3nccn3n2)c1.
What is the InChIKey of 2-[2-[[6-[3-(aminomethyl)phenyl]imidazo[1,2-b]pyridazine-8-carbonyl]amino]phenyl]acetic acid?
The InChIKey is KWDLNCLFUVDHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3/c23-13-14-4-3-6-15(10-14)19-12-17(21-24-8-9-27(21)26-19)22(30)25-18-7-2-1-5-16(18)11-20(28)29/h1-10,12H,11,13,23H2,(H,25,30)(H,28,29).
What are the key properties of 2-[2-[[6-[3-(aminomethyl)phenyl]imidazo[1,2-b]pyridazine-8-carbonyl]amino]phenyl]acetic acid?
2-[2-[[6-[3-(aminomethyl)phenyl]imidazo[1,2-b]pyridazine-8-carbonyl]amino]phenyl]acetic acid has a molecular weight of 401.43 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-[3-(aminomethyl)phenyl]imidazo[1,2-b]pyridazine-8-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 139561910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).