2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;2-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone;6-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-trimethylsilylphenyl]acetyl]phenyl]ethynyl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one;1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]-2-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone

C119H111ClF6N18O5Si — CID 159744165

About 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;2-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone;6-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-trimethylsilylphenyl]acetyl]phenyl]ethynyl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one;1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]-2-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone

2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;2-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone;6-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-trimethylsilylphenyl]acetyl]phenyl]ethynyl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one;1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]-2-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 159744165) has the molecular formula C119H111ClF6N18O5Si and a molecular weight of 2050.84 g/mol. Its IUPAC name is 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;2-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone;6-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-trimethylsilylphenyl]acetyl]phenyl]ethynyl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one;1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]-2-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;2-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone;6-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-trimethylsilylphenyl]acetyl]phenyl]ethynyl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one;1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]-2-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 159744165
• Molecular Formula: C119H111ClF6N18O5Si
• Molecular Weight: 2050.84 g/mol
• Exact Mass: 2048.83
• IUPAC Name: 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;2-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone;6-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-trimethylsilylphenyl]acetyl]phenyl]ethynyl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one;1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]-2-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone
• SMILES: Cc1ccc(C(=O)Cc2cc(-n3cnc(CN4CCCC4)c3)cc(C(F)(F)F)c2)cc1C#Cc1cncnc1.Cc1ccc(C(=O)Cc2cc(Cn3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cncnc1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(Cl)c2)cc1C#Cc1cncc2cccnc12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c([Si](C)(C)C)c2)cc1C#Cc1cnc2[nH]c(=O)[nH]c2c1
• InChI: InChI=1S/C32H37N5O2Si.C31H29ClN4O.C30H26F3N5O.C26H19F3N4O/c1-22-6-9-26(19-25(22)10-8-24-16-28-31(33-20-24)35-32(39)34-28)29(38)17-23-7-11-27(30(18-23)40(3,4)5)21-37-14-12-36(2)13-15-37;1-22-5-7-25(18-24(22)9-10-27-20-33-19-26-4-3-11-34-31(26)27)30(37)17-23-6-8-28(29(32)16-23)21-36-14-12-35(2)13-15-36;1-21-4-6-25(13-24(21)7-5-22-15-34-19-35-16-22)29(39)12-23-10-26(30(31,32)33)14-28(11-23)38-18-27(36-20-38)17-37-8-2-3-9-37;1-18-2-4-23(12-22(18)5-3-19-13-31-16-32-14-19)25(34)11-20-8-21(15-33-7-6-30-17-33)10-24(9-20)26(27,28)29/h6-7,9,11,16,18-20H,12-15,17,21H2,1-5H3,(H2,33,34,35,39);3-8,11,16,18-20H,12-15,17,21H2,1-2H3;4,6,10-11,13-16,18-20H,2-3,8-9,12,17H2,1H3;2,4,6-10,12-14,16-17H,11,15H2,1H3
• InChIKey: NCVHPEFFXOYHQB-UHFFFAOYSA-N
• XLogP: 19.13
• TPSA: 259.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2050.84
LogP ≤ 5	19.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;2-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone;6-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-trimethylsilylphenyl]acetyl]phenyl]ethynyl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one;1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]-2-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;2-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone;6-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-trimethylsilylphenyl]acetyl]phenyl]ethynyl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one;1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]-2-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone (CID 159744165) is 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;2-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone;6-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-trimethylsilylphenyl]acetyl]phenyl]ethynyl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one;1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]-2-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;2-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone;6-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-trimethylsilylphenyl]acetyl]phenyl]ethynyl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one;1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]-2-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;2-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone;6-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-trimethylsilylphenyl]acetyl]phenyl]ethynyl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one;1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]-2-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone is Cc1ccc(C(=O)Cc2cc(-n3cnc(CN4CCCC4)c3)cc(C(F)(F)F)c2)cc1C#Cc1cncnc1.Cc1ccc(C(=O)Cc2cc(Cn3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cncnc1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(Cl)c2)cc1C#Cc1cncc2cccnc12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c([Si](C)(C)C)c2)cc1C#Cc1cnc2[nH]c(=O)[nH]c2c1.

What is the InChIKey of 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;2-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone;6-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-trimethylsilylphenyl]acetyl]phenyl]ethynyl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one;1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]-2-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone?

The InChIKey is NCVHPEFFXOYHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O2Si.C31H29ClN4O.C30H26F3N5O.C26H19F3N4O/c1-22-6-9-26(19-25(22)10-8-24-16-28-31(33-20-24)35-32(39)34-28)29(38)17-23-7-11-27(30(18-23)40(3,4)5)21-37-14-12-36(2)13-15-37;1-22-5-7-25(18-24(22)9-10-27-20-33-19-26-4-3-11-34-31(26)27)30(37)17-23-6-8-28(29(32)16-23)21-36-14-12-35(2)13-15-36;1-21-4-6-25(13-24(21)7-5-22-15-34-19-35-16-22)29(39)12-23-10-26(30(31,32)33)14-28(11-23)38-18-27(36-20-38)17-37-8-2-3-9-37;1-18-2-4-23(12-22(18)5-3-19-13-31-16-32-14-19)25(34)11-20-8-21(15-33-7-6-30-17-33)10-24(9-20)26(27,28)29/h6-7,9,11,16,18-20H,12-15,17,21H2,1-5H3,(H2,33,34,35,39);3-8,11,16,18-20H,12-15,17,21H2,1-2H3;4,6,10-11,13-16,18-20H,2-3,8-9,12,17H2,1H3;2,4,6-10,12-14,16-17H,11,15H2,1H3.

What are the key properties of 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;2-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone;6-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-trimethylsilylphenyl]acetyl]phenyl]ethynyl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one;1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]-2-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone?

2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;2-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone;6-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-trimethylsilylphenyl]acetyl]phenyl]ethynyl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one;1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]-2-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 2050.84 g/mol, XLogP of 19.13, 22 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;2-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone;6-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-trimethylsilylphenyl]acetyl]phenyl]ethynyl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one;1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]-2-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 159744165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).