3-(2-cyanopropan-2-yl)-N-[4-methyl-3-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]benzamide

C28H28N6O2 — CID 90462820

IUPAC3-(2-cyanopropan-2-yl)-N-[4-methyl-3-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1-c1cc(N2CCOCC2)c2nccn2n1
InChIInChI=1S/C28H28N6O2/c1-19-7-8-22(31-27(35)20-5-4-6-21(15-20)28(2,3)18-29)16-23(19)24-17-25(33-11-13-36-14-12-33)26-30-9-10-34(26)32-24/h4-10,15-17H,11-14H2,1-3H3,(H,31,35)
InChIKeyXCURDAWHBBABCE-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.59
Rot. Bonds5

About 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]benzamide

3-(2-cyanopropan-2-yl)-N-[4-methyl-3-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]benzamide (PubChem CID 90462820) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-(2-cyanopropan-2-yl)-N-[4-methyl-3-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]benzamide
PubChem CID90462820
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name3-(2-cyanopropan-2-yl)-N-[4-methyl-3-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1-c1cc(N2CCOCC2)c2nccn2n1
InChIInChI=1S/C28H28N6O2/c1-19-7-8-22(31-27(35)20-5-4-6-21(15-20)28(2,3)18-29)16-23(19)24-17-25(33-11-13-36-14-12-33)26-30-9-10-34(26)32-24/h4-10,15-17H,11-14H2,1-3H3,(H,31,35)
InChIKeyXCURDAWHBBABCE-UHFFFAOYSA-N
XLogP4.59
TPSA95.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]benzamide?
The IUPAC name of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]benzamide (CID 90462820) is 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]benzamide.
What is the SMILES notation for 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]benzamide?
The canonical SMILES for 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]benzamide is Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1-c1cc(N2CCOCC2)c2nccn2n1.
What is the InChIKey of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]benzamide?
The InChIKey is XCURDAWHBBABCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-19-7-8-22(31-27(35)20-5-4-6-21(15-20)28(2,3)18-29)16-23(19)24-17-25(33-11-13-36-14-12-33)26-30-9-10-34(26)32-24/h4-10,15-17H,11-14H2,1-3H3,(H,31,35).
What are the key properties of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]benzamide?
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]benzamide has a molecular weight of 480.57 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]benzamide is sourced from PubChem (CID 90462820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).