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

C28H24N6O6 — CID 71526172

IUPAC4-[[3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]-2-methoxybenzoic acid
SMILESCOc1cc(NC(=O)c2cccc(-c3cc(Nc4ccc(OC)c(OC)n4)c4nccn4n3)c2)ccc1C(=O)O
InChIInChI=1S/C28H24N6O6/c1-38-22-9-10-24(32-27(22)40-3)31-21-15-20(33-34-12-11-29-25(21)34)16-5-4-6-17(13-16)26(35)30-18-7-8-19(28(36)37)23(14-18)39-2/h4-15H,1-3H3,(H,30,35)(H,31,32)(H,36,37)
InChIKeyNLDUMACAGBLTBR-UHFFFAOYSA-N
MW540.54 g/mol
LogP4.51
Rot. Bonds9

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

4-[[3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]-2-methoxybenzoic acid (PubChem CID 71526172) has the molecular formula C28H24N6O6 and a molecular weight of 540.54 g/mol. Its IUPAC name is 4-[[3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]-2-methoxybenzoic acid
PubChem CID71526172
Molecular FormulaC28H24N6O6
Molecular Weight540.54 g/mol
Exact Mass540.18
IUPAC Name4-[[3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]-2-methoxybenzoic acid
SMILESCOc1cc(NC(=O)c2cccc(-c3cc(Nc4ccc(OC)c(OC)n4)c4nccn4n3)c2)ccc1C(=O)O
InChIInChI=1S/C28H24N6O6/c1-38-22-9-10-24(32-27(22)40-3)31-21-15-20(33-34-12-11-29-25(21)34)16-5-4-6-17(13-16)26(35)30-18-7-8-19(28(36)37)23(14-18)39-2/h4-15H,1-3H3,(H,30,35)(H,31,32)(H,36,37)
InChIKeyNLDUMACAGBLTBR-UHFFFAOYSA-N
XLogP4.51
TPSA149.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.54
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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]-2-methoxybenzoic acid?
The IUPAC name of 4-[[3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]-2-methoxybenzoic acid (CID 71526172) is 4-[[3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]-2-methoxybenzoic 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]-2-methoxybenzoic acid?
The canonical SMILES for 4-[[3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]-2-methoxybenzoic acid is COc1cc(NC(=O)c2cccc(-c3cc(Nc4ccc(OC)c(OC)n4)c4nccn4n3)c2)ccc1C(=O)O.
What is the InChIKey of 4-[[3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]-2-methoxybenzoic acid?
The InChIKey is NLDUMACAGBLTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O6/c1-38-22-9-10-24(32-27(22)40-3)31-21-15-20(33-34-12-11-29-25(21)34)16-5-4-6-17(13-16)26(35)30-18-7-8-19(28(36)37)23(14-18)39-2/h4-15H,1-3H3,(H,30,35)(H,31,32)(H,36,37).
What are the key properties of 4-[[3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]-2-methoxybenzoic acid?
4-[[3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]-2-methoxybenzoic acid has a molecular weight of 540.54 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 10 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]-2-methoxybenzoic acid is sourced from PubChem (CID 71526172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).