4-[2-[(3,5-dimethylpiperazin-1-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-8-[2-(oxan-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]morpholine

C34H43F3N8O2 — CID 121427479

IUPAC4-[2-[(3,5-dimethylpiperazin-1-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-8-[2-(oxan-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]morpholine
SMILESCc1c(Cc2c(CN3CC(C)NC(C)C3)nc3c(-c4ccnn4C4CCCCO4)cc(N4CCOCC4)nn23)cccc1C(F)(F)F
InChIInChI=1S/C34H43F3N8O2/c1-22-19-42(20-23(2)39-22)21-28-30(17-25-7-6-8-27(24(25)3)34(35,36)37)45-33(40-28)26(18-31(41-45)43-12-15-46-16-13-43)29-10-11-38-44(29)32-9-4-5-14-47-32/h6-8,10-11,18,22-23,32,39H,4-5,9,12-17,19-21H2,1-3H3
InChIKeyJYPMKCLSMBJXJQ-UHFFFAOYSA-N
MW652.77 g/mol
LogP5.23
Rot. Bonds7

About 4-[2-[(3,5-dimethylpiperazin-1-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-8-[2-(oxan-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]morpholine

4-[2-[(3,5-dimethylpiperazin-1-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-8-[2-(oxan-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]morpholine (PubChem CID 121427479) has the molecular formula C34H43F3N8O2 and a molecular weight of 652.77 g/mol. Its IUPAC name is 4-[2-[(3,5-dimethylpiperazin-1-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-8-[2-(oxan-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]morpholine.

Molecular Properties

Compound Name4-[2-[(3,5-dimethylpiperazin-1-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-8-[2-(oxan-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]morpholine
PubChem CID121427479
Molecular FormulaC34H43F3N8O2
Molecular Weight652.77 g/mol
Exact Mass652.35
IUPAC Name4-[2-[(3,5-dimethylpiperazin-1-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-8-[2-(oxan-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]morpholine
SMILESCc1c(Cc2c(CN3CC(C)NC(C)C3)nc3c(-c4ccnn4C4CCCCO4)cc(N4CCOCC4)nn23)cccc1C(F)(F)F
InChIInChI=1S/C34H43F3N8O2/c1-22-19-42(20-23(2)39-22)21-28-30(17-25-7-6-8-27(24(25)3)34(35,36)37)45-33(40-28)26(18-31(41-45)43-12-15-46-16-13-43)29-10-11-38-44(29)32-9-4-5-14-47-32/h6-8,10-11,18,22-23,32,39H,4-5,9,12-17,19-21H2,1-3H3
InChIKeyJYPMKCLSMBJXJQ-UHFFFAOYSA-N
XLogP5.23
TPSA84.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.77
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3,5-dimethylpiperazin-1-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-8-[2-(oxan-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]morpholine?
The IUPAC name of 4-[2-[(3,5-dimethylpiperazin-1-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-8-[2-(oxan-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]morpholine (CID 121427479) is 4-[2-[(3,5-dimethylpiperazin-1-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-8-[2-(oxan-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]morpholine.
What is the SMILES notation for 4-[2-[(3,5-dimethylpiperazin-1-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-8-[2-(oxan-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]morpholine?
The canonical SMILES for 4-[2-[(3,5-dimethylpiperazin-1-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-8-[2-(oxan-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]morpholine is Cc1c(Cc2c(CN3CC(C)NC(C)C3)nc3c(-c4ccnn4C4CCCCO4)cc(N4CCOCC4)nn23)cccc1C(F)(F)F.
What is the InChIKey of 4-[2-[(3,5-dimethylpiperazin-1-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-8-[2-(oxan-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]morpholine?
The InChIKey is JYPMKCLSMBJXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F3N8O2/c1-22-19-42(20-23(2)39-22)21-28-30(17-25-7-6-8-27(24(25)3)34(35,36)37)45-33(40-28)26(18-31(41-45)43-12-15-46-16-13-43)29-10-11-38-44(29)32-9-4-5-14-47-32/h6-8,10-11,18,22-23,32,39H,4-5,9,12-17,19-21H2,1-3H3.
What are the key properties of 4-[2-[(3,5-dimethylpiperazin-1-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-8-[2-(oxan-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]morpholine?
4-[2-[(3,5-dimethylpiperazin-1-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-8-[2-(oxan-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]morpholine has a molecular weight of 652.77 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3,5-dimethylpiperazin-1-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-8-[2-(oxan-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]morpholine is sourced from PubChem (CID 121427479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).