1-[3-[2-[6-(2-aminophenyl)-3-pyridinyl]ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]ethanone

C69H64F6N8O2 — CID 159035978

IUPAC1-[3-[2-[6-(2-aminophenyl)-3-pyridinyl]ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]ethanone
SMILESCc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(-c2ccccc2N)nc1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(-c2ccccn2)nc1
InChIInChI=1S/C35H33F3N4O.C34H31F3N4O/c1-24-7-11-28(21-27(24)12-8-25-10-14-33(40-22-25)30-5-3-4-6-32(30)39)34(43)20-26-9-13-29(31(19-26)35(36,37)38)23-42-17-15-41(2)16-18-42;1-24-6-10-28(21-27(24)11-7-25-9-13-32(39-22-25)31-5-3-4-14-38-31)33(42)20-26-8-12-29(30(19-26)34(35,36)37)23-41-17-15-40(2)16-18-41/h3-7,9-11,13-14,19,21-22H,15-18,20,23,39H2,1-2H3;3-6,8-10,12-14,19,21-22H,15-18,20,23H2,1-2H3
InChIKeyJVLRAGVQLDBXSV-UHFFFAOYSA-N
MW1151.31 g/mol
LogP12.27
Rot. Bonds12

About 1-[3-[2-[6-(2-aminophenyl)-3-pyridinyl]ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]ethanone

1-[3-[2-[6-(2-aminophenyl)-3-pyridinyl]ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]ethanone (PubChem CID 159035978) has the molecular formula C69H64F6N8O2 and a molecular weight of 1151.31 g/mol. Its IUPAC name is 1-[3-[2-[6-(2-aminophenyl)-3-pyridinyl]ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-[6-(2-aminophenyl)-3-pyridinyl]ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]ethanone
PubChem CID159035978
Molecular FormulaC69H64F6N8O2
Molecular Weight1151.31 g/mol
Exact Mass1150.51
IUPAC Name1-[3-[2-[6-(2-aminophenyl)-3-pyridinyl]ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]ethanone
SMILESCc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(-c2ccccc2N)nc1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(-c2ccccn2)nc1
InChIInChI=1S/C35H33F3N4O.C34H31F3N4O/c1-24-7-11-28(21-27(24)12-8-25-10-14-33(40-22-25)30-5-3-4-6-32(30)39)34(43)20-26-9-13-29(31(19-26)35(36,37)38)23-42-17-15-41(2)16-18-42;1-24-6-10-28(21-27(24)11-7-25-9-13-32(39-22-25)31-5-3-4-14-38-31)33(42)20-26-8-12-29(30(19-26)34(35,36)37)23-41-17-15-40(2)16-18-41/h3-7,9-11,13-14,19,21-22H,15-18,20,23,39H2,1-2H3;3-6,8-10,12-14,19,21-22H,15-18,20,23H2,1-2H3
InChIKeyJVLRAGVQLDBXSV-UHFFFAOYSA-N
XLogP12.27
TPSA111.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001151.31
LogP ≤ 512.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[3-[2-[6-(2-aminophenyl)-3-pyridinyl]ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[6-(2-aminophenyl)-3-pyridinyl]ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]ethanone?
The IUPAC name of 1-[3-[2-[6-(2-aminophenyl)-3-pyridinyl]ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]ethanone (CID 159035978) is 1-[3-[2-[6-(2-aminophenyl)-3-pyridinyl]ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[2-[6-(2-aminophenyl)-3-pyridinyl]ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[2-[6-(2-aminophenyl)-3-pyridinyl]ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]ethanone is Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(-c2ccccc2N)nc1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(-c2ccccn2)nc1.
What is the InChIKey of 1-[3-[2-[6-(2-aminophenyl)-3-pyridinyl]ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]ethanone?
The InChIKey is JVLRAGVQLDBXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N4O.C34H31F3N4O/c1-24-7-11-28(21-27(24)12-8-25-10-14-33(40-22-25)30-5-3-4-6-32(30)39)34(43)20-26-9-13-29(31(19-26)35(36,37)38)23-42-17-15-41(2)16-18-42;1-24-6-10-28(21-27(24)11-7-25-9-13-32(39-22-25)31-5-3-4-14-38-31)33(42)20-26-8-12-29(30(19-26)34(35,36)37)23-41-17-15-40(2)16-18-41/h3-7,9-11,13-14,19,21-22H,15-18,20,23,39H2,1-2H3;3-6,8-10,12-14,19,21-22H,15-18,20,23H2,1-2H3.
What are the key properties of 1-[3-[2-[6-(2-aminophenyl)-3-pyridinyl]ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]ethanone?
1-[3-[2-[6-(2-aminophenyl)-3-pyridinyl]ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]ethanone has a molecular weight of 1151.31 g/mol, XLogP of 12.27, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[6-(2-aminophenyl)-3-pyridinyl]ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]ethanone is sourced from PubChem (CID 159035978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).