3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)benzamide

C28H23N7O4 — CID 71526171

IUPAC3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)benzamide
SMILESCOc1ccc(Nc2cc(-c3cccc(C(=O)Nc4ccc5c(c4)CNC5=O)c3)nn3ccnc23)nc1OC
InChIInChI=1S/C28H23N7O4/c1-38-23-8-9-24(33-28(23)39-2)32-22-14-21(34-35-11-10-29-25(22)35)16-4-3-5-17(12-16)26(36)31-19-6-7-20-18(13-19)15-30-27(20)37/h3-14H,15H2,1-2H3,(H,30,37)(H,31,36)(H,32,33)
InChIKeyNXPOAYHKGIXZPU-UHFFFAOYSA-N
MW521.54 g/mol
LogP4.05
Rot. Bonds7

About 3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)benzamide

3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)benzamide (PubChem CID 71526171) has the molecular formula C28H23N7O4 and a molecular weight of 521.54 g/mol. Its IUPAC name is 3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)benzamide.

Molecular Properties

Compound Name3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)benzamide
PubChem CID71526171
Molecular FormulaC28H23N7O4
Molecular Weight521.54 g/mol
Exact Mass521.18
IUPAC Name3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)benzamide
SMILESCOc1ccc(Nc2cc(-c3cccc(C(=O)Nc4ccc5c(c4)CNC5=O)c3)nn3ccnc23)nc1OC
InChIInChI=1S/C28H23N7O4/c1-38-23-8-9-24(33-28(23)39-2)32-22-14-21(34-35-11-10-29-25(22)35)16-4-3-5-17(12-16)26(36)31-19-6-7-20-18(13-19)15-30-27(20)37/h3-14H,15H2,1-2H3,(H,30,37)(H,31,36)(H,32,33)
InChIKeyNXPOAYHKGIXZPU-UHFFFAOYSA-N
XLogP4.05
TPSA131.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.54
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)benzamide?
The IUPAC name of 3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)benzamide (CID 71526171) is 3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)benzamide.
What is the SMILES notation for 3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)benzamide?
The canonical SMILES for 3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)benzamide is COc1ccc(Nc2cc(-c3cccc(C(=O)Nc4ccc5c(c4)CNC5=O)c3)nn3ccnc23)nc1OC.
What is the InChIKey of 3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)benzamide?
The InChIKey is NXPOAYHKGIXZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N7O4/c1-38-23-8-9-24(33-28(23)39-2)32-22-14-21(34-35-11-10-29-25(22)35)16-4-3-5-17(12-16)26(36)31-19-6-7-20-18(13-19)15-30-27(20)37/h3-14H,15H2,1-2H3,(H,30,37)(H,31,36)(H,32,33).
What are the key properties of 3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)benzamide?
3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)benzamide has a molecular weight of 521.54 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)benzamide is sourced from PubChem (CID 71526171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).