3-[[5-(2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazin-3-yl)-4-methyl-1,3-thiazol-2-yl]-methylamino]propanenitrile

C21H28N6S — CID 68841682

IUPAC3-[[5-(2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazin-3-yl)-4-methyl-1,3-thiazol-2-yl]-methylamino]propanenitrile
SMILESCCC(CC)c1cc(C)nn2c(-c3sc(N(C)CCC#N)nc3C)c(C)nc12
InChIInChI=1S/C21H28N6S/c1-7-16(8-2)17-12-13(3)25-27-18(14(4)23-20(17)27)19-15(5)24-21(28-19)26(6)11-9-10-22/h12,16H,7-9,11H2,1-6H3
InChIKeyYQYFOLNSJIQIHA-UHFFFAOYSA-N
MW396.56 g/mol
LogP5.03
Rot. Bonds7

About 3-[[5-(2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazin-3-yl)-4-methyl-1,3-thiazol-2-yl]-methylamino]propanenitrile

3-[[5-(2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazin-3-yl)-4-methyl-1,3-thiazol-2-yl]-methylamino]propanenitrile (PubChem CID 68841682) has the molecular formula C21H28N6S and a molecular weight of 396.56 g/mol. Its IUPAC name is 3-[[5-(2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazin-3-yl)-4-methyl-1,3-thiazol-2-yl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[5-(2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazin-3-yl)-4-methyl-1,3-thiazol-2-yl]-methylamino]propanenitrile
PubChem CID68841682
Molecular FormulaC21H28N6S
Molecular Weight396.56 g/mol
Exact Mass396.21
IUPAC Name3-[[5-(2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazin-3-yl)-4-methyl-1,3-thiazol-2-yl]-methylamino]propanenitrile
SMILESCCC(CC)c1cc(C)nn2c(-c3sc(N(C)CCC#N)nc3C)c(C)nc12
InChIInChI=1S/C21H28N6S/c1-7-16(8-2)17-12-13(3)25-27-18(14(4)23-20(17)27)19-15(5)24-21(28-19)26(6)11-9-10-22/h12,16H,7-9,11H2,1-6H3
InChIKeyYQYFOLNSJIQIHA-UHFFFAOYSA-N
XLogP5.03
TPSA70.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazin-3-yl)-4-methyl-1,3-thiazol-2-yl]-methylamino]propanenitrile?
The IUPAC name of 3-[[5-(2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazin-3-yl)-4-methyl-1,3-thiazol-2-yl]-methylamino]propanenitrile (CID 68841682) is 3-[[5-(2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazin-3-yl)-4-methyl-1,3-thiazol-2-yl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[5-(2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazin-3-yl)-4-methyl-1,3-thiazol-2-yl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[5-(2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazin-3-yl)-4-methyl-1,3-thiazol-2-yl]-methylamino]propanenitrile is CCC(CC)c1cc(C)nn2c(-c3sc(N(C)CCC#N)nc3C)c(C)nc12.
What is the InChIKey of 3-[[5-(2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazin-3-yl)-4-methyl-1,3-thiazol-2-yl]-methylamino]propanenitrile?
The InChIKey is YQYFOLNSJIQIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6S/c1-7-16(8-2)17-12-13(3)25-27-18(14(4)23-20(17)27)19-15(5)24-21(28-19)26(6)11-9-10-22/h12,16H,7-9,11H2,1-6H3.
What are the key properties of 3-[[5-(2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazin-3-yl)-4-methyl-1,3-thiazol-2-yl]-methylamino]propanenitrile?
3-[[5-(2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazin-3-yl)-4-methyl-1,3-thiazol-2-yl]-methylamino]propanenitrile has a molecular weight of 396.56 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazin-3-yl)-4-methyl-1,3-thiazol-2-yl]-methylamino]propanenitrile is sourced from PubChem (CID 68841682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).