4-[[3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid

C27H22N6O5 — CID 71457142

IUPAC4-[[3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid
SMILESCOc1ccc(Nc2cc(-c3cccc(C(=O)Nc4ccc(C(=O)O)cc4)c3)nn3ccnc23)nc1OC
InChIInChI=1S/C27H22N6O5/c1-37-22-10-11-23(31-26(22)38-2)30-21-15-20(32-33-13-12-28-24(21)33)17-4-3-5-18(14-17)25(34)29-19-8-6-16(7-9-19)27(35)36/h3-15H,1-2H3,(H,29,34)(H,30,31)(H,35,36)
InChIKeyWJUBSMDLPZZQFJ-UHFFFAOYSA-N
MW510.51 g/mol
LogP4.50
Rot. Bonds8

About 4-[[3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid

4-[[3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid (PubChem CID 71457142) has the molecular formula C27H22N6O5 and a molecular weight of 510.51 g/mol. Its IUPAC name is 4-[[3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid
PubChem CID71457142
Molecular FormulaC27H22N6O5
Molecular Weight510.51 g/mol
Exact Mass510.17
IUPAC Name4-[[3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid
SMILESCOc1ccc(Nc2cc(-c3cccc(C(=O)Nc4ccc(C(=O)O)cc4)c3)nn3ccnc23)nc1OC
InChIInChI=1S/C27H22N6O5/c1-37-22-10-11-23(31-26(22)38-2)30-21-15-20(32-33-13-12-28-24(21)33)17-4-3-5-18(14-17)25(34)29-19-8-6-16(7-9-19)27(35)36/h3-15H,1-2H3,(H,29,34)(H,30,31)(H,35,36)
InChIKeyWJUBSMDLPZZQFJ-UHFFFAOYSA-N
XLogP4.50
TPSA139.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.51
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid?
The IUPAC name of 4-[[3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid (CID 71457142) is 4-[[3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid is COc1ccc(Nc2cc(-c3cccc(C(=O)Nc4ccc(C(=O)O)cc4)c3)nn3ccnc23)nc1OC.
What is the InChIKey of 4-[[3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid?
The InChIKey is WJUBSMDLPZZQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O5/c1-37-22-10-11-23(31-26(22)38-2)30-21-15-20(32-33-13-12-28-24(21)33)17-4-3-5-18(14-17)25(34)29-19-8-6-16(7-9-19)27(35)36/h3-15H,1-2H3,(H,29,34)(H,30,31)(H,35,36).
What are the key properties of 4-[[3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid?
4-[[3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid has a molecular weight of 510.51 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 71457142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).