N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine

C25H25F3N6O — CID 44530413

IUPACN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
SMILESCN1CCN(c2ccc(CNc3ccc4ncc(-c5cccc(OC(F)(F)F)c5)n4n3)cc2)CC1
InChIInChI=1S/C25H25F3N6O/c1-32-11-13-33(14-12-32)20-7-5-18(6-8-20)16-29-23-9-10-24-30-17-22(34(24)31-23)19-3-2-4-21(15-19)35-25(26,27)28/h2-10,15,17H,11-14,16H2,1H3,(H,29,31)
InChIKeyVKASASQBXALFGN-UHFFFAOYSA-N
MW482.51 g/mol
LogP4.66
Rot. Bonds6

About N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine

N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine (PubChem CID 44530413) has the molecular formula C25H25F3N6O and a molecular weight of 482.51 g/mol. Its IUPAC name is N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
PubChem CID44530413
Molecular FormulaC25H25F3N6O
Molecular Weight482.51 g/mol
Exact Mass482.20
IUPAC NameN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
SMILESCN1CCN(c2ccc(CNc3ccc4ncc(-c5cccc(OC(F)(F)F)c5)n4n3)cc2)CC1
InChIInChI=1S/C25H25F3N6O/c1-32-11-13-33(14-12-32)20-7-5-18(6-8-20)16-29-23-9-10-24-30-17-22(34(24)31-23)19-3-2-4-21(15-19)35-25(26,27)28/h2-10,15,17H,11-14,16H2,1H3,(H,29,31)
InChIKeyVKASASQBXALFGN-UHFFFAOYSA-N
XLogP4.66
TPSA57.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine (CID 44530413) is N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine is CN1CCN(c2ccc(CNc3ccc4ncc(-c5cccc(OC(F)(F)F)c5)n4n3)cc2)CC1.
What is the InChIKey of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is VKASASQBXALFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O/c1-32-11-13-33(14-12-32)20-7-5-18(6-8-20)16-29-23-9-10-24-30-17-22(34(24)31-23)19-3-2-4-21(15-19)35-25(26,27)28/h2-10,15,17H,11-14,16H2,1H3,(H,29,31).
What are the key properties of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine?
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 482.51 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 44530413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).