[8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl 2-(4-methylpiperazin-1-yl)acetate

C27H34F3N7O3 — CID 121427470

IUPAC[8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl 2-(4-methylpiperazin-1-yl)acetate
SMILESCc1c(Cc2c(COC(=O)CN3CCN(C)CC3)nc3c(N)cc(N4CCOCC4)nn23)cccc1C(F)(F)F
InChIInChI=1S/C27H34F3N7O3/c1-18-19(4-3-5-20(18)27(28,29)30)14-23-22(17-40-25(38)16-35-8-6-34(2)7-9-35)32-26-21(31)15-24(33-37(23)26)36-10-12-39-13-11-36/h3-5,15H,6-14,16-17,31H2,1-2H3
InChIKeyNLEDAMJTGJAXAI-UHFFFAOYSA-N
MW561.61 g/mol
LogP2.36
Rot. Bonds7

About [8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl 2-(4-methylpiperazin-1-yl)acetate

[8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl 2-(4-methylpiperazin-1-yl)acetate (PubChem CID 121427470) has the molecular formula C27H34F3N7O3 and a molecular weight of 561.61 g/mol. Its IUPAC name is [8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl 2-(4-methylpiperazin-1-yl)acetate.

Molecular Properties

Compound Name[8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl 2-(4-methylpiperazin-1-yl)acetate
PubChem CID121427470
Molecular FormulaC27H34F3N7O3
Molecular Weight561.61 g/mol
Exact Mass561.27
IUPAC Name[8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl 2-(4-methylpiperazin-1-yl)acetate
SMILESCc1c(Cc2c(COC(=O)CN3CCN(C)CC3)nc3c(N)cc(N4CCOCC4)nn23)cccc1C(F)(F)F
InChIInChI=1S/C27H34F3N7O3/c1-18-19(4-3-5-20(18)27(28,29)30)14-23-22(17-40-25(38)16-35-8-6-34(2)7-9-35)32-26-21(31)15-24(33-37(23)26)36-10-12-39-13-11-36/h3-5,15H,6-14,16-17,31H2,1-2H3
InChIKeyNLEDAMJTGJAXAI-UHFFFAOYSA-N
XLogP2.36
TPSA101.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.61
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl 2-(4-methylpiperazin-1-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl 2-(4-methylpiperazin-1-yl)acetate?
The IUPAC name of [8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl 2-(4-methylpiperazin-1-yl)acetate (CID 121427470) is [8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl 2-(4-methylpiperazin-1-yl)acetate.
What is the SMILES notation for [8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl 2-(4-methylpiperazin-1-yl)acetate?
The canonical SMILES for [8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl 2-(4-methylpiperazin-1-yl)acetate is Cc1c(Cc2c(COC(=O)CN3CCN(C)CC3)nc3c(N)cc(N4CCOCC4)nn23)cccc1C(F)(F)F.
What is the InChIKey of [8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl 2-(4-methylpiperazin-1-yl)acetate?
The InChIKey is NLEDAMJTGJAXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N7O3/c1-18-19(4-3-5-20(18)27(28,29)30)14-23-22(17-40-25(38)16-35-8-6-34(2)7-9-35)32-26-21(31)15-24(33-37(23)26)36-10-12-39-13-11-36/h3-5,15H,6-14,16-17,31H2,1-2H3.
What are the key properties of [8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl 2-(4-methylpiperazin-1-yl)acetate?
[8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl 2-(4-methylpiperazin-1-yl)acetate has a molecular weight of 561.61 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl 2-(4-methylpiperazin-1-yl)acetate is sourced from PubChem (CID 121427470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).