2-[4-(6-amino-5-ethanimidoyl-3-pyridinyl)phenoxy]acetaldehyde;ethane;N-methyl-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)aniline

C30H39F3N6O2 — CID 144640787

IUPAC2-[4-(6-amino-5-ethanimidoyl-3-pyridinyl)phenoxy]acetaldehyde;ethane;N-methyl-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)aniline
SMILESCC.CNc1ccc(CN2CCNCC2)c(C(F)(F)F)c1.[H]/N=C(\C)c1cc(-c2ccc(OCC=O)cc2)cnc1N
InChIInChI=1S/C15H15N3O2.C13H18F3N3.C2H6/c1-10(16)14-8-12(9-18-15(14)17)11-2-4-13(5-3-11)20-7-6-19;1-17-11-3-2-10(12(8-11)13(14,15)16)9-19-6-4-18-5-7-19;1-2/h2-6,8-9,16H,7H2,1H3,(H2,17,18);2-3,8,17-18H,4-7,9H2,1H3;1-2H3/b16-10+;;
InChIKeyWUKOIYVSCISDBB-CNSDMJOKSA-N
MW572.68 g/mol
LogP5.47
Rot. Bonds8

About 2-[4-(6-amino-5-ethanimidoyl-3-pyridinyl)phenoxy]acetaldehyde;ethane;N-methyl-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)aniline

2-[4-(6-amino-5-ethanimidoyl-3-pyridinyl)phenoxy]acetaldehyde;ethane;N-methyl-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)aniline (PubChem CID 144640787) has the molecular formula C30H39F3N6O2 and a molecular weight of 572.68 g/mol. Its IUPAC name is 2-[4-(6-amino-5-ethanimidoyl-3-pyridinyl)phenoxy]acetaldehyde;ethane;N-methyl-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[4-(6-amino-5-ethanimidoyl-3-pyridinyl)phenoxy]acetaldehyde;ethane;N-methyl-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)aniline
PubChem CID144640787
Molecular FormulaC30H39F3N6O2
Molecular Weight572.68 g/mol
Exact Mass572.31
IUPAC Name2-[4-(6-amino-5-ethanimidoyl-3-pyridinyl)phenoxy]acetaldehyde;ethane;N-methyl-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)aniline
SMILESCC.CNc1ccc(CN2CCNCC2)c(C(F)(F)F)c1.[H]/N=C(\C)c1cc(-c2ccc(OCC=O)cc2)cnc1N
InChIInChI=1S/C15H15N3O2.C13H18F3N3.C2H6/c1-10(16)14-8-12(9-18-15(14)17)11-2-4-13(5-3-11)20-7-6-19;1-17-11-3-2-10(12(8-11)13(14,15)16)9-19-6-4-18-5-7-19;1-2/h2-6,8-9,16H,7H2,1H3,(H2,17,18);2-3,8,17-18H,4-7,9H2,1H3;1-2H3/b16-10+;;
InChIKeyWUKOIYVSCISDBB-CNSDMJOKSA-N
XLogP5.47
TPSA116.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.68
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[4-(6-amino-5-ethanimidoyl-3-pyridinyl)phenoxy]acetaldehyde;ethane;N-methyl-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)anilino]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide
CID 144640695
2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)-2-fluoroanilino]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide;ethane
CID 144640722
ethane;N-[5-[3-fluoro-4-[3-oxo-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)anilino]propyl]phenyl]-2-pyridinyl]cyclopropanecarboxamide
CID 144640770
N-[4-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2-pyridinyl]formamide;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 144888620
ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]formamide;5-[2-[4-(methylamino)phenyl]ethynyl]pyridin-2-amine
CID 144888858
5-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-N-methylpyridine-2-carboxamide
CID 127051998
2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;1-methyl-4-[[4-[4-(pyrrolidin-3-yloxymethyl)phenyl]-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 145269334
ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)acetamide
CID 144640707
2-amino-N-[(1S,2S)-2-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 163572349
1-[5-[4-(6-amino-3-pyridinyl)phenyl]-1H-pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 130386652
2-(2-cyano-4-pyridin-3-ylphenoxy)-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide
CID 144640796
[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol
CID 156555988

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-amino-5-ethanimidoyl-3-pyridinyl)phenoxy]acetaldehyde;ethane;N-methyl-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)aniline?
The IUPAC name of 2-[4-(6-amino-5-ethanimidoyl-3-pyridinyl)phenoxy]acetaldehyde;ethane;N-methyl-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)aniline (CID 144640787) is 2-[4-(6-amino-5-ethanimidoyl-3-pyridinyl)phenoxy]acetaldehyde;ethane;N-methyl-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[4-(6-amino-5-ethanimidoyl-3-pyridinyl)phenoxy]acetaldehyde;ethane;N-methyl-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 2-[4-(6-amino-5-ethanimidoyl-3-pyridinyl)phenoxy]acetaldehyde;ethane;N-methyl-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)aniline is CC.CNc1ccc(CN2CCNCC2)c(C(F)(F)F)c1.[H]/N=C(\C)c1cc(-c2ccc(OCC=O)cc2)cnc1N.
What is the InChIKey of 2-[4-(6-amino-5-ethanimidoyl-3-pyridinyl)phenoxy]acetaldehyde;ethane;N-methyl-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)aniline?
The InChIKey is WUKOIYVSCISDBB-CNSDMJOKSA-N. The full InChI is InChI=1S/C15H15N3O2.C13H18F3N3.C2H6/c1-10(16)14-8-12(9-18-15(14)17)11-2-4-13(5-3-11)20-7-6-19;1-17-11-3-2-10(12(8-11)13(14,15)16)9-19-6-4-18-5-7-19;1-2/h2-6,8-9,16H,7H2,1H3,(H2,17,18);2-3,8,17-18H,4-7,9H2,1H3;1-2H3/b16-10+;;.
What are the key properties of 2-[4-(6-amino-5-ethanimidoyl-3-pyridinyl)phenoxy]acetaldehyde;ethane;N-methyl-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)aniline?
2-[4-(6-amino-5-ethanimidoyl-3-pyridinyl)phenoxy]acetaldehyde;ethane;N-methyl-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)aniline has a molecular weight of 572.68 g/mol, XLogP of 5.47, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-amino-5-ethanimidoyl-3-pyridinyl)phenoxy]acetaldehyde;ethane;N-methyl-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 144640787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).