2-cyclopropyl-4-[8-(2-methylpropylamino)-6-methylsulfanylimidazo[1,2-b]pyridazin-3-yl]benzamide

C21H25N5OS — CID 66693426

IUPAC2-cyclopropyl-4-[8-(2-methylpropylamino)-6-methylsulfanylimidazo[1,2-b]pyridazin-3-yl]benzamide
SMILESCSc1cc(NCC(C)C)c2ncc(-c3ccc(C(N)=O)c(C4CC4)c3)n2n1
InChIInChI=1S/C21H25N5OS/c1-12(2)10-23-17-9-19(28-3)25-26-18(11-24-21(17)26)14-6-7-15(20(22)27)16(8-14)13-4-5-13/h6-9,11-13,23H,4-5,10H2,1-3H3,(H2,22,27)
InChIKeyDOQCSFIUHIGGLK-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.16
Rot. Bonds7

About 2-cyclopropyl-4-[8-(2-methylpropylamino)-6-methylsulfanylimidazo[1,2-b]pyridazin-3-yl]benzamide

2-cyclopropyl-4-[8-(2-methylpropylamino)-6-methylsulfanylimidazo[1,2-b]pyridazin-3-yl]benzamide (PubChem CID 66693426) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-cyclopropyl-4-[8-(2-methylpropylamino)-6-methylsulfanylimidazo[1,2-b]pyridazin-3-yl]benzamide.

Molecular Properties

Compound Name2-cyclopropyl-4-[8-(2-methylpropylamino)-6-methylsulfanylimidazo[1,2-b]pyridazin-3-yl]benzamide
PubChem CID66693426
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name2-cyclopropyl-4-[8-(2-methylpropylamino)-6-methylsulfanylimidazo[1,2-b]pyridazin-3-yl]benzamide
SMILESCSc1cc(NCC(C)C)c2ncc(-c3ccc(C(N)=O)c(C4CC4)c3)n2n1
InChIInChI=1S/C21H25N5OS/c1-12(2)10-23-17-9-19(28-3)25-26-18(11-24-21(17)26)14-6-7-15(20(22)27)16(8-14)13-4-5-13/h6-9,11-13,23H,4-5,10H2,1-3H3,(H2,22,27)
InChIKeyDOQCSFIUHIGGLK-UHFFFAOYSA-N
XLogP4.16
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[8-(2-methylpropylamino)-6-methylsulfanylimidazo[1,2-b]pyridazin-3-yl]benzamide?
The IUPAC name of 2-cyclopropyl-4-[8-(2-methylpropylamino)-6-methylsulfanylimidazo[1,2-b]pyridazin-3-yl]benzamide (CID 66693426) is 2-cyclopropyl-4-[8-(2-methylpropylamino)-6-methylsulfanylimidazo[1,2-b]pyridazin-3-yl]benzamide.
What is the SMILES notation for 2-cyclopropyl-4-[8-(2-methylpropylamino)-6-methylsulfanylimidazo[1,2-b]pyridazin-3-yl]benzamide?
The canonical SMILES for 2-cyclopropyl-4-[8-(2-methylpropylamino)-6-methylsulfanylimidazo[1,2-b]pyridazin-3-yl]benzamide is CSc1cc(NCC(C)C)c2ncc(-c3ccc(C(N)=O)c(C4CC4)c3)n2n1.
What is the InChIKey of 2-cyclopropyl-4-[8-(2-methylpropylamino)-6-methylsulfanylimidazo[1,2-b]pyridazin-3-yl]benzamide?
The InChIKey is DOQCSFIUHIGGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-12(2)10-23-17-9-19(28-3)25-26-18(11-24-21(17)26)14-6-7-15(20(22)27)16(8-14)13-4-5-13/h6-9,11-13,23H,4-5,10H2,1-3H3,(H2,22,27).
What are the key properties of 2-cyclopropyl-4-[8-(2-methylpropylamino)-6-methylsulfanylimidazo[1,2-b]pyridazin-3-yl]benzamide?
2-cyclopropyl-4-[8-(2-methylpropylamino)-6-methylsulfanylimidazo[1,2-b]pyridazin-3-yl]benzamide has a molecular weight of 395.53 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[8-(2-methylpropylamino)-6-methylsulfanylimidazo[1,2-b]pyridazin-3-yl]benzamide is sourced from PubChem (CID 66693426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).