2-[6-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-b]pyridazin-3-yl]-4-(trifluoromethyl)phenol

C24H23F3N6O — CID 135961537

IUPAC2-[6-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-b]pyridazin-3-yl]-4-(trifluoromethyl)phenol
SMILESCN1CCN(c2ccc(Nc3ccc4ncc(-c5cc(C(F)(F)F)ccc5O)n4n3)cc2)CC1
InChIInChI=1S/C24H23F3N6O/c1-31-10-12-32(13-11-31)18-5-3-17(4-6-18)29-22-8-9-23-28-15-20(33(23)30-22)19-14-16(24(25,26)27)2-7-21(19)34/h2-9,14-15,34H,10-13H2,1H3,(H,29,30)
InChIKeyZUIOTVSPKKLRKS-UHFFFAOYSA-N
MW468.48 g/mol
LogP4.62
Rot. Bonds4

About 2-[6-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-b]pyridazin-3-yl]-4-(trifluoromethyl)phenol

2-[6-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-b]pyridazin-3-yl]-4-(trifluoromethyl)phenol (PubChem CID 135961537) has the molecular formula C24H23F3N6O and a molecular weight of 468.48 g/mol. Its IUPAC name is 2-[6-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-b]pyridazin-3-yl]-4-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[6-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-b]pyridazin-3-yl]-4-(trifluoromethyl)phenol
PubChem CID135961537
Molecular FormulaC24H23F3N6O
Molecular Weight468.48 g/mol
Exact Mass468.19
IUPAC Name2-[6-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-b]pyridazin-3-yl]-4-(trifluoromethyl)phenol
SMILESCN1CCN(c2ccc(Nc3ccc4ncc(-c5cc(C(F)(F)F)ccc5O)n4n3)cc2)CC1
InChIInChI=1S/C24H23F3N6O/c1-31-10-12-32(13-11-31)18-5-3-17(4-6-18)29-22-8-9-23-28-15-20(33(23)30-22)19-14-16(24(25,26)27)2-7-21(19)34/h2-9,14-15,34H,10-13H2,1H3,(H,29,30)
InChIKeyZUIOTVSPKKLRKS-UHFFFAOYSA-N
XLogP4.62
TPSA68.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-b]pyridazin-3-yl]-4-(trifluoromethyl)phenol?
The IUPAC name of 2-[6-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-b]pyridazin-3-yl]-4-(trifluoromethyl)phenol (CID 135961537) is 2-[6-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-b]pyridazin-3-yl]-4-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[6-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-b]pyridazin-3-yl]-4-(trifluoromethyl)phenol?
The canonical SMILES for 2-[6-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-b]pyridazin-3-yl]-4-(trifluoromethyl)phenol is CN1CCN(c2ccc(Nc3ccc4ncc(-c5cc(C(F)(F)F)ccc5O)n4n3)cc2)CC1.
What is the InChIKey of 2-[6-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-b]pyridazin-3-yl]-4-(trifluoromethyl)phenol?
The InChIKey is ZUIOTVSPKKLRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O/c1-31-10-12-32(13-11-31)18-5-3-17(4-6-18)29-22-8-9-23-28-15-20(33(23)30-22)19-14-16(24(25,26)27)2-7-21(19)34/h2-9,14-15,34H,10-13H2,1H3,(H,29,30).
What are the key properties of 2-[6-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-b]pyridazin-3-yl]-4-(trifluoromethyl)phenol?
2-[6-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-b]pyridazin-3-yl]-4-(trifluoromethyl)phenol has a molecular weight of 468.48 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-b]pyridazin-3-yl]-4-(trifluoromethyl)phenol is sourced from PubChem (CID 135961537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).