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

C27H22N8O3 — CID 71526170

IUPAC3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1H-indazol-5-yl)benzamide
SMILESCOc1ccc(Nc2cc(-c3cccc(C(=O)Nc4ccc5[nH]ncc5c4)c3)nn3ccnc23)nc1OC
InChIInChI=1S/C27H22N8O3/c1-37-23-8-9-24(32-27(23)38-2)31-22-14-21(34-35-11-10-28-25(22)35)16-4-3-5-17(12-16)26(36)30-19-6-7-20-18(13-19)15-29-33-20/h3-15H,1-2H3,(H,29,33)(H,30,36)(H,31,32)
InChIKeyWXFBIHJUQMLBHB-UHFFFAOYSA-N
MW506.53 g/mol
LogP4.68
Rot. Bonds7

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

3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1H-indazol-5-yl)benzamide (PubChem CID 71526170) has the molecular formula C27H22N8O3 and a molecular weight of 506.53 g/mol. Its IUPAC name is 3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1H-indazol-5-yl)benzamide.

Molecular Properties

Compound Name3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1H-indazol-5-yl)benzamide
PubChem CID71526170
Molecular FormulaC27H22N8O3
Molecular Weight506.53 g/mol
Exact Mass506.18
IUPAC Name3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1H-indazol-5-yl)benzamide
SMILESCOc1ccc(Nc2cc(-c3cccc(C(=O)Nc4ccc5[nH]ncc5c4)c3)nn3ccnc23)nc1OC
InChIInChI=1S/C27H22N8O3/c1-37-23-8-9-24(32-27(23)38-2)31-22-14-21(34-35-11-10-28-25(22)35)16-4-3-5-17(12-16)26(36)30-19-6-7-20-18(13-19)15-29-33-20/h3-15H,1-2H3,(H,29,33)(H,30,36)(H,31,32)
InChIKeyWXFBIHJUQMLBHB-UHFFFAOYSA-N
XLogP4.68
TPSA131.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 54.68
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-(1H-indazol-5-yl)benzamide?
The IUPAC name of 3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1H-indazol-5-yl)benzamide (CID 71526170) is 3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1H-indazol-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-(1H-indazol-5-yl)benzamide?
The canonical SMILES for 3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1H-indazol-5-yl)benzamide is COc1ccc(Nc2cc(-c3cccc(C(=O)Nc4ccc5[nH]ncc5c4)c3)nn3ccnc23)nc1OC.
What is the InChIKey of 3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1H-indazol-5-yl)benzamide?
The InChIKey is WXFBIHJUQMLBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N8O3/c1-37-23-8-9-24(32-27(23)38-2)31-22-14-21(34-35-11-10-28-25(22)35)16-4-3-5-17(12-16)26(36)30-19-6-7-20-18(13-19)15-29-33-20/h3-15H,1-2H3,(H,29,33)(H,30,36)(H,31,32).
What are the key properties of 3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1H-indazol-5-yl)benzamide?
3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1H-indazol-5-yl)benzamide has a molecular weight of 506.53 g/mol, XLogP of 4.68, 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-(1H-indazol-5-yl)benzamide is sourced from PubChem (CID 71526170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).