3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[4-(methylcarbamoyl)phenyl]benzamide

C28H25N7O4 — CID 71525360

IUPAC3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[4-(methylcarbamoyl)phenyl]benzamide
SMILESCNC(=O)c1ccc(NC(=O)c2cccc(-c3cc(Nc4ccc(OC)c(OC)n4)c4nccn4n3)c2)cc1
InChIInChI=1S/C28H25N7O4/c1-29-26(36)17-7-9-20(10-8-17)31-27(37)19-6-4-5-18(15-19)21-16-22(25-30-13-14-35(25)34-21)32-24-12-11-23(38-2)28(33-24)39-3/h4-16H,1-3H3,(H,29,36)(H,31,37)(H,32,33)
InChIKeyNBEDBZLLEGITMM-UHFFFAOYSA-N
MW523.55 g/mol
LogP4.16
Rot. Bonds8

About 3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[4-(methylcarbamoyl)phenyl]benzamide

3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[4-(methylcarbamoyl)phenyl]benzamide (PubChem CID 71525360) has the molecular formula C28H25N7O4 and a molecular weight of 523.55 g/mol. Its IUPAC name is 3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[4-(methylcarbamoyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[4-(methylcarbamoyl)phenyl]benzamide
PubChem CID71525360
Molecular FormulaC28H25N7O4
Molecular Weight523.55 g/mol
Exact Mass523.20
IUPAC Name3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[4-(methylcarbamoyl)phenyl]benzamide
SMILESCNC(=O)c1ccc(NC(=O)c2cccc(-c3cc(Nc4ccc(OC)c(OC)n4)c4nccn4n3)c2)cc1
InChIInChI=1S/C28H25N7O4/c1-29-26(36)17-7-9-20(10-8-17)31-27(37)19-6-4-5-18(15-19)21-16-22(25-30-13-14-35(25)34-21)32-24-12-11-23(38-2)28(33-24)39-3/h4-16H,1-3H3,(H,29,36)(H,31,37)(H,32,33)
InChIKeyNBEDBZLLEGITMM-UHFFFAOYSA-N
XLogP4.16
TPSA131.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.55
LogP ≤ 54.16
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-[4-(methylcarbamoyl)phenyl]benzamide?
The IUPAC name of 3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[4-(methylcarbamoyl)phenyl]benzamide (CID 71525360) is 3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[4-(methylcarbamoyl)phenyl]benzamide.
What is the SMILES notation for 3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[4-(methylcarbamoyl)phenyl]benzamide?
The canonical SMILES for 3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[4-(methylcarbamoyl)phenyl]benzamide is CNC(=O)c1ccc(NC(=O)c2cccc(-c3cc(Nc4ccc(OC)c(OC)n4)c4nccn4n3)c2)cc1.
What is the InChIKey of 3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[4-(methylcarbamoyl)phenyl]benzamide?
The InChIKey is NBEDBZLLEGITMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O4/c1-29-26(36)17-7-9-20(10-8-17)31-27(37)19-6-4-5-18(15-19)21-16-22(25-30-13-14-35(25)34-21)32-24-12-11-23(38-2)28(33-24)39-3/h4-16H,1-3H3,(H,29,36)(H,31,37)(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-[4-(methylcarbamoyl)phenyl]benzamide?
3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[4-(methylcarbamoyl)phenyl]benzamide has a molecular weight of 523.55 g/mol, XLogP of 4.16, 8 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-[4-(methylcarbamoyl)phenyl]benzamide is sourced from PubChem (CID 71525360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).