(4-methylpiperazin-1-yl)-[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone

C25H25N5O3S — CID 90670272

IUPAC(4-methylpiperazin-1-yl)-[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone
SMILESCN1CCN(C(=O)c2cccc(-c3ccc4ncc(-c5ccc(S(C)(=O)=O)cc5)n4n3)c2)CC1
InChIInChI=1S/C25H25N5O3S/c1-28-12-14-29(15-13-28)25(31)20-5-3-4-19(16-20)22-10-11-24-26-17-23(30(24)27-22)18-6-8-21(9-7-18)34(2,32)33/h3-11,16-17H,12-15H2,1-2H3
InChIKeyNQCGYMOOUQUBML-UHFFFAOYSA-N
MW475.57 g/mol
LogP2.85
Rot. Bonds4

About (4-methylpiperazin-1-yl)-[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone

(4-methylpiperazin-1-yl)-[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone (PubChem CID 90670272) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone
PubChem CID90670272
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC Name(4-methylpiperazin-1-yl)-[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone
SMILESCN1CCN(C(=O)c2cccc(-c3ccc4ncc(-c5ccc(S(C)(=O)=O)cc5)n4n3)c2)CC1
InChIInChI=1S/C25H25N5O3S/c1-28-12-14-29(15-13-28)25(31)20-5-3-4-19(16-20)22-10-11-24-26-17-23(30(24)27-22)18-6-8-21(9-7-18)34(2,32)33/h3-11,16-17H,12-15H2,1-2H3
InChIKeyNQCGYMOOUQUBML-UHFFFAOYSA-N
XLogP2.85
TPSA87.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone (CID 90670272) is (4-methylpiperazin-1-yl)-[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone is CN1CCN(C(=O)c2cccc(-c3ccc4ncc(-c5ccc(S(C)(=O)=O)cc5)n4n3)c2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone?
The InChIKey is NQCGYMOOUQUBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S/c1-28-12-14-29(15-13-28)25(31)20-5-3-4-19(16-20)22-10-11-24-26-17-23(30(24)27-22)18-6-8-21(9-7-18)34(2,32)33/h3-11,16-17H,12-15H2,1-2H3.
What are the key properties of (4-methylpiperazin-1-yl)-[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone?
(4-methylpiperazin-1-yl)-[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone has a molecular weight of 475.57 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone is sourced from PubChem (CID 90670272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).