4-[[[(2E)-3-[2-(2-aminoethoxy)ethoxy]-2-hydrazinylidenepropylidene]amino]methyl]-N-[2-methyl-5-(6-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]-2-(trifluoromethyl)benzamide

C30H33F3N8O3 — CID 177180595

IUPAC4-[[[(2E)-3-[2-(2-aminoethoxy)ethoxy]-2-hydrazinylidenepropylidene]amino]methyl]-N-[2-methyl-5-(6-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]-2-(trifluoromethyl)benzamide
SMILESCc1cnc2nc(-c3ccc(C)c(NC(=O)c4ccc(C/N=C/C(COCCOCCN)=N\N)cc4C(F)(F)F)c3)cn2c1
InChIInChI=1S/C30H33F3N8O3/c1-19-13-37-29-39-27(17-41(29)16-19)22-5-3-20(2)26(12-22)38-28(42)24-6-4-21(11-25(24)30(31,32)33)14-36-15-23(40-35)18-44-10-9-43-8-7-34/h3-6,11-13,15-17H,7-10,14,18,34-35H2,1-2H3,(H,38,42)/b36-15+,40-23+
InChIKeyRKMQLCCVBQOGRI-ZPPYMWDUSA-N
MW610.64 g/mol
LogP4.16
Rot. Bonds13

About 4-[[[(2E)-3-[2-(2-aminoethoxy)ethoxy]-2-hydrazinylidenepropylidene]amino]methyl]-N-[2-methyl-5-(6-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]-2-(trifluoromethyl)benzamide

4-[[[(2E)-3-[2-(2-aminoethoxy)ethoxy]-2-hydrazinylidenepropylidene]amino]methyl]-N-[2-methyl-5-(6-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]-2-(trifluoromethyl)benzamide (PubChem CID 177180595) has the molecular formula C30H33F3N8O3 and a molecular weight of 610.64 g/mol. Its IUPAC name is 4-[[[(2E)-3-[2-(2-aminoethoxy)ethoxy]-2-hydrazinylidenepropylidene]amino]methyl]-N-[2-methyl-5-(6-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[[[(2E)-3-[2-(2-aminoethoxy)ethoxy]-2-hydrazinylidenepropylidene]amino]methyl]-N-[2-methyl-5-(6-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]-2-(trifluoromethyl)benzamide
PubChem CID177180595
Molecular FormulaC30H33F3N8O3
Molecular Weight610.64 g/mol
Exact Mass610.26
IUPAC Name4-[[[(2E)-3-[2-(2-aminoethoxy)ethoxy]-2-hydrazinylidenepropylidene]amino]methyl]-N-[2-methyl-5-(6-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]-2-(trifluoromethyl)benzamide
SMILESCc1cnc2nc(-c3ccc(C)c(NC(=O)c4ccc(C/N=C/C(COCCOCCN)=N\N)cc4C(F)(F)F)c3)cn2c1
InChIInChI=1S/C30H33F3N8O3/c1-19-13-37-29-39-27(17-41(29)16-19)22-5-3-20(2)26(12-22)38-28(42)24-6-4-21(11-25(24)30(31,32)33)14-36-15-23(40-35)18-44-10-9-43-8-7-34/h3-6,11-13,15-17H,7-10,14,18,34-35H2,1-2H3,(H,38,42)/b36-15+,40-23+
InChIKeyRKMQLCCVBQOGRI-ZPPYMWDUSA-N
XLogP4.16
TPSA154.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.64
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-cyano-N-[2-methyl-5-(6-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]-2-(trifluoromethyl)benzamide
CID 177180623
N-[2-methyl-5-(6-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]-2-(trifluoromethyl)-4-[(2,2,4-trimethylpentanoylamino)methyl]benzamide
CID 177180645
N-[5-(6-fluoroimidazo[1,2-a]pyrimidin-2-yl)-2-methylphenyl]-4-methyl-2-(trifluoromethyl)benzamide
CID 155091253
N-[5-(6-fluoroimidazo[1,2-a]pyrimidin-2-yl)-2-methylphenyl]-2-(trifluoromethyl)benzamide
CID 155091243
2-chloro-N-[5-(6-fluoroimidazo[1,2-a]pyrimidin-2-yl)-2-methylphenyl]benzamide
CID 155091264
N-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methylphenyl)-2,5-dimethylbenzamide
CID 121033035
2-(3,4-dimethylphenyl)-6-methylimidazo[1,2-a]pyrimidine
CID 177180602
N-[5-(6-methoxyimidazo[1,2-a]pyrimidin-2-yl)-2-methylphenyl]-2-phenylbutanamide
CID 142595755
N-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methylphenyl)-3-(trifluoromethoxy)benzamide
CID 122285351
4-butoxy-N-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methylphenyl)benzamide
CID 7080212
N-[2-chloro-5-(6-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]-2-phenylbutanamide
CID 142595749
N-[2-methoxy-5-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-2-(trifluoromethyl)benzamide
CID 122323335

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2E)-3-[2-(2-aminoethoxy)ethoxy]-2-hydrazinylidenepropylidene]amino]methyl]-N-[2-methyl-5-(6-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-[[[(2E)-3-[2-(2-aminoethoxy)ethoxy]-2-hydrazinylidenepropylidene]amino]methyl]-N-[2-methyl-5-(6-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]-2-(trifluoromethyl)benzamide (CID 177180595) is 4-[[[(2E)-3-[2-(2-aminoethoxy)ethoxy]-2-hydrazinylidenepropylidene]amino]methyl]-N-[2-methyl-5-(6-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[[[(2E)-3-[2-(2-aminoethoxy)ethoxy]-2-hydrazinylidenepropylidene]amino]methyl]-N-[2-methyl-5-(6-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[[[(2E)-3-[2-(2-aminoethoxy)ethoxy]-2-hydrazinylidenepropylidene]amino]methyl]-N-[2-methyl-5-(6-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]-2-(trifluoromethyl)benzamide is Cc1cnc2nc(-c3ccc(C)c(NC(=O)c4ccc(C/N=C/C(COCCOCCN)=N\N)cc4C(F)(F)F)c3)cn2c1.
What is the InChIKey of 4-[[[(2E)-3-[2-(2-aminoethoxy)ethoxy]-2-hydrazinylidenepropylidene]amino]methyl]-N-[2-methyl-5-(6-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]-2-(trifluoromethyl)benzamide?
The InChIKey is RKMQLCCVBQOGRI-ZPPYMWDUSA-N. The full InChI is InChI=1S/C30H33F3N8O3/c1-19-13-37-29-39-27(17-41(29)16-19)22-5-3-20(2)26(12-22)38-28(42)24-6-4-21(11-25(24)30(31,32)33)14-36-15-23(40-35)18-44-10-9-43-8-7-34/h3-6,11-13,15-17H,7-10,14,18,34-35H2,1-2H3,(H,38,42)/b36-15+,40-23+.
What are the key properties of 4-[[[(2E)-3-[2-(2-aminoethoxy)ethoxy]-2-hydrazinylidenepropylidene]amino]methyl]-N-[2-methyl-5-(6-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]-2-(trifluoromethyl)benzamide?
4-[[[(2E)-3-[2-(2-aminoethoxy)ethoxy]-2-hydrazinylidenepropylidene]amino]methyl]-N-[2-methyl-5-(6-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]-2-(trifluoromethyl)benzamide has a molecular weight of 610.64 g/mol, XLogP of 4.16, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2E)-3-[2-(2-aminoethoxy)ethoxy]-2-hydrazinylidenepropylidene]amino]methyl]-N-[2-methyl-5-(6-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 177180595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).