3-[3-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]imidazo[1,2-b]pyridazine-6-carbaldehyde

C20H22FN5O — CID 89494382

IUPAC3-[3-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]imidazo[1,2-b]pyridazine-6-carbaldehyde
SMILESC[C@@H]1CN(c2ccc(-c3cnc4ccc(C=O)nn34)cc2F)C[C@H](C)N1C
InChIInChI=1S/C20H22FN5O/c1-13-10-25(11-14(2)24(13)3)18-6-4-15(8-17(18)21)19-9-22-20-7-5-16(12-27)23-26(19)20/h4-9,12-14H,10-11H2,1-3H3/t13-,14+
InChIKeyPTTSYFDXSINIAJ-OKILXGFUSA-N
MW367.43 g/mol
LogP2.88
Rot. Bonds3

About 3-[3-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]imidazo[1,2-b]pyridazine-6-carbaldehyde

3-[3-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]imidazo[1,2-b]pyridazine-6-carbaldehyde (PubChem CID 89494382) has the molecular formula C20H22FN5O and a molecular weight of 367.43 g/mol. Its IUPAC name is 3-[3-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]imidazo[1,2-b]pyridazine-6-carbaldehyde.

Molecular Properties

Compound Name3-[3-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]imidazo[1,2-b]pyridazine-6-carbaldehyde
PubChem CID89494382
Molecular FormulaC20H22FN5O
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC Name3-[3-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]imidazo[1,2-b]pyridazine-6-carbaldehyde
SMILESC[C@@H]1CN(c2ccc(-c3cnc4ccc(C=O)nn34)cc2F)C[C@H](C)N1C
InChIInChI=1S/C20H22FN5O/c1-13-10-25(11-14(2)24(13)3)18-6-4-15(8-17(18)21)19-9-22-20-7-5-16(12-27)23-26(19)20/h4-9,12-14H,10-11H2,1-3H3/t13-,14+
InChIKeyPTTSYFDXSINIAJ-OKILXGFUSA-N
XLogP2.88
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-[3-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]imidazo[1,2-b]pyridazine
CID 89494185
6-ethenyl-3-[3-fluoro-4-(4-propylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazine
CID 89494263
(5Z)-5-[[3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 86279245
3-[4-(1-ethylpiperidin-4-yl)phenyl]imidazo[1,2-b]pyridazine-6-carbaldehyde
CID 89494330
4-[4-(chloromethyl)-2-fluorophenyl]-1,2,6-trimethylpiperazine
CID 114538487
3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]imidazo[1,2-b]pyridazine-6-carbaldehyde
CID 89494438
6-ethenyl-3-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazine
CID 89494136
4-(3,4-dimethylpiperazin-1-yl)-3-fluorobenzaldehyde
CID 63609216
1-[2-fluoro-4-[1-[(3S)-3,4,5-trimethylpiperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenyl]-N,N-dimethylpiperidin-4-amine
CID 170547724
N-ethyl-N-[[2-fluoro-4-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methyl]ethanamine
CID 155515900
3-[3-fluoro-4-(pyridin-2-ylamino)phenyl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine
CID 66548923
4-[6-(cyclobutylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide
CID 24822199

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]imidazo[1,2-b]pyridazine-6-carbaldehyde?
The IUPAC name of 3-[3-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]imidazo[1,2-b]pyridazine-6-carbaldehyde (CID 89494382) is 3-[3-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]imidazo[1,2-b]pyridazine-6-carbaldehyde.
What is the SMILES notation for 3-[3-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]imidazo[1,2-b]pyridazine-6-carbaldehyde?
The canonical SMILES for 3-[3-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]imidazo[1,2-b]pyridazine-6-carbaldehyde is C[C@@H]1CN(c2ccc(-c3cnc4ccc(C=O)nn34)cc2F)C[C@H](C)N1C.
What is the InChIKey of 3-[3-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]imidazo[1,2-b]pyridazine-6-carbaldehyde?
The InChIKey is PTTSYFDXSINIAJ-OKILXGFUSA-N. The full InChI is InChI=1S/C20H22FN5O/c1-13-10-25(11-14(2)24(13)3)18-6-4-15(8-17(18)21)19-9-22-20-7-5-16(12-27)23-26(19)20/h4-9,12-14H,10-11H2,1-3H3/t13-,14+.
What are the key properties of 3-[3-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]imidazo[1,2-b]pyridazine-6-carbaldehyde?
3-[3-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]imidazo[1,2-b]pyridazine-6-carbaldehyde has a molecular weight of 367.43 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]imidazo[1,2-b]pyridazine-6-carbaldehyde is sourced from PubChem (CID 89494382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).