4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-trimethylsilylphenyl]-3-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide;4-methyl-3-(2-pyrimidin-5-ylethynyl)-N-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide

C87H87F6N17O4Si — CID 159536606

IUPAC4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-trimethylsilylphenyl]-3-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide;4-methyl-3-(2-pyrimidin-5-ylethynyl)-N-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(-n3cnc(CN4CCCC4)c3)cc(C(F)(F)F)c2)cc1C#Cc1cncnc1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncnc1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c([Si](C)(C)C)c2)cc1C#Cc1cnc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C31H36N6O2Si.C29H25F3N6O.C27H26F3N5O/c1-21-6-8-24(17-23(21)9-7-22-16-27-29(32-19-22)35-31(39)34-27)30(38)33-26-11-10-25(28(18-26)40(3,4)5)20-37-14-12-36(2)13-15-37;1-20-4-6-23(10-22(20)7-5-21-14-33-18-34-15-21)28(39)36-25-11-24(29(30,31)32)12-27(13-25)38-17-26(35-19-38)16-37-8-2-3-9-37;1-19-3-5-22(13-21(19)6-4-20-15-31-18-32-16-20)26(36)33-24-8-7-23(25(14-24)27(28,29)30)17-35-11-9-34(2)10-12-35/h6,8,10-11,16-19H,12-15,20H2,1-5H3,(H,33,38)(H2,32,34,35,39);4,6,10-15,17-19H,2-3,8-9,16H2,1H3,(H,36,39);3,5,7-8,13-16,18H,9-12,17H2,1-2H3,(H,33,36)
InChIKeyMDRBZVNLJVGQMS-UHFFFAOYSA-N
MW1576.84 g/mol
LogP12.95
Rot. Bonds14

About 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-trimethylsilylphenyl]-3-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide;4-methyl-3-(2-pyrimidin-5-ylethynyl)-N-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-trimethylsilylphenyl]-3-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide;4-methyl-3-(2-pyrimidin-5-ylethynyl)-N-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 159536606) has the molecular formula C87H87F6N17O4Si and a molecular weight of 1576.84 g/mol. Its IUPAC name is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-trimethylsilylphenyl]-3-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide;4-methyl-3-(2-pyrimidin-5-ylethynyl)-N-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-trimethylsilylphenyl]-3-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide;4-methyl-3-(2-pyrimidin-5-ylethynyl)-N-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide
PubChem CID159536606
Molecular FormulaC87H87F6N17O4Si
Molecular Weight1576.84 g/mol
Exact Mass1575.68
IUPAC Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-trimethylsilylphenyl]-3-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide;4-methyl-3-(2-pyrimidin-5-ylethynyl)-N-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(-n3cnc(CN4CCCC4)c3)cc(C(F)(F)F)c2)cc1C#Cc1cncnc1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncnc1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c([Si](C)(C)C)c2)cc1C#Cc1cnc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C31H36N6O2Si.C29H25F3N6O.C27H26F3N5O/c1-21-6-8-24(17-23(21)9-7-22-16-27-29(32-19-22)35-31(39)34-27)30(38)33-26-11-10-25(28(18-26)40(3,4)5)20-37-14-12-36(2)13-15-37;1-20-4-6-23(10-22(20)7-5-21-14-33-18-34-15-21)28(39)36-25-11-24(29(30,31)32)12-27(13-25)38-17-26(35-19-38)16-37-8-2-3-9-37;1-19-3-5-22(13-21(19)6-4-20-15-31-18-32-16-20)26(36)33-24-8-7-23(25(14-24)27(28,29)30)17-35-11-9-34(2)10-12-35/h6,8,10-11,16-19H,12-15,20H2,1-5H3,(H,33,38)(H2,32,34,35,39);4,6,10-15,17-19H,2-3,8-9,16H2,1H3,(H,36,39);3,5,7-8,13-16,18H,9-12,17H2,1-2H3,(H,33,36)
InChIKeyMDRBZVNLJVGQMS-UHFFFAOYSA-N
XLogP12.95
TPSA234.42 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001576.84
LogP ≤ 512.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-trimethylsilylphenyl]-3-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide;4-methyl-3-(2-pyrimidin-5-ylethynyl)-N-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide with MolForge

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Related Compounds

N-(3-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-(imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide
CID 24826632
3-[2-(8-Aminoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 24826654
N-(3-(2-((dimethylamino)methyl)-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-(imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide
CID 24826712
3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 24826714
3-[2-(Imidazo[1,2-a]pyridin-3-yl)ethynyl]-4-methyl-N-{3-[4-(1-pyrrolidinylmethyl)-1H-imidazol-1-yl]-5-(trifluoromethyl)phenyl}-benzamide
CID 24826733
US11840535, Example 11
CID 146293313
US11840535, Example 10
CID 146293329
US11840535, Example 12
CID 146293332
US11840535, Example 4
CID 146293336
US11840535, Example 1
CID 146293340
US11746110, Example 5
CID 146312088
Nilotinib hydrochloride sesquihydrate
CID 155929024

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-trimethylsilylphenyl]-3-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide;4-methyl-3-(2-pyrimidin-5-ylethynyl)-N-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-trimethylsilylphenyl]-3-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide;4-methyl-3-(2-pyrimidin-5-ylethynyl)-N-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide (CID 159536606) is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-trimethylsilylphenyl]-3-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide;4-methyl-3-(2-pyrimidin-5-ylethynyl)-N-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-trimethylsilylphenyl]-3-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide;4-methyl-3-(2-pyrimidin-5-ylethynyl)-N-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-trimethylsilylphenyl]-3-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide;4-methyl-3-(2-pyrimidin-5-ylethynyl)-N-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(-n3cnc(CN4CCCC4)c3)cc(C(F)(F)F)c2)cc1C#Cc1cncnc1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncnc1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c([Si](C)(C)C)c2)cc1C#Cc1cnc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-trimethylsilylphenyl]-3-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide;4-methyl-3-(2-pyrimidin-5-ylethynyl)-N-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is MDRBZVNLJVGQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O2Si.C29H25F3N6O.C27H26F3N5O/c1-21-6-8-24(17-23(21)9-7-22-16-27-29(32-19-22)35-31(39)34-27)30(38)33-26-11-10-25(28(18-26)40(3,4)5)20-37-14-12-36(2)13-15-37;1-20-4-6-23(10-22(20)7-5-21-14-33-18-34-15-21)28(39)36-25-11-24(29(30,31)32)12-27(13-25)38-17-26(35-19-38)16-37-8-2-3-9-37;1-19-3-5-22(13-21(19)6-4-20-15-31-18-32-16-20)26(36)33-24-8-7-23(25(14-24)27(28,29)30)17-35-11-9-34(2)10-12-35/h6,8,10-11,16-19H,12-15,20H2,1-5H3,(H,33,38)(H2,32,34,35,39);4,6,10-15,17-19H,2-3,8-9,16H2,1H3,(H,36,39);3,5,7-8,13-16,18H,9-12,17H2,1-2H3,(H,33,36).
What are the key properties of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-trimethylsilylphenyl]-3-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide;4-methyl-3-(2-pyrimidin-5-ylethynyl)-N-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide?
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-trimethylsilylphenyl]-3-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide;4-methyl-3-(2-pyrimidin-5-ylethynyl)-N-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 1576.84 g/mol, XLogP of 12.95, 14 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-trimethylsilylphenyl]-3-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide;4-methyl-3-(2-pyrimidin-5-ylethynyl)-N-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 159536606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).