N-[3-[2-(2-acetamidopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-trimethylsilylbenzamide;3-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

C58H62F3N12O4PSi — CID 158707372

IUPACN-[3-[2-(2-acetamidopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-trimethylsilylbenzamide;3-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCC(=O)Nc1ncc(C#Cc2cc(NC(=O)c3cc(-n4cnc(C)c4)cc([Si](C)(C)C)c3)ccc2C)cn1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(CP(C)(C)=O)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)cn1
InChIInChI=1S/C29H32F3N6O2P.C29H30N6O2Si/c1-20-4-5-22(14-21(20)6-9-25-16-35-27(33)17-34-25)28(39)36-24-8-7-23(26(15-24)29(30,31)32)18-37-10-12-38(13-11-37)19-41(2,3)40;1-19-7-10-25(11-23(19)9-8-22-15-30-29(31-16-22)33-21(3)36)34-28(37)24-12-26(35-17-20(2)32-18-35)14-27(13-24)38(4,5)6/h4-5,7-8,14-17H,10-13,18-19H2,1-3H3,(H2,33,35)(H,36,39);7,10-18H,1-6H3,(H,34,37)(H,30,31,33,36)
InChIKeyIIGZNEZCMPLZBT-UHFFFAOYSA-N
MW1107.27 g/mol
LogP9.17
Rot. Bonds11

About N-[3-[2-(2-acetamidopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-trimethylsilylbenzamide;3-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

N-[3-[2-(2-acetamidopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-trimethylsilylbenzamide;3-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 158707372) has the molecular formula C58H62F3N12O4PSi and a molecular weight of 1107.27 g/mol. Its IUPAC name is N-[3-[2-(2-acetamidopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-trimethylsilylbenzamide;3-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[2-(2-acetamidopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-trimethylsilylbenzamide;3-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID158707372
Molecular FormulaC58H62F3N12O4PSi
Molecular Weight1107.27 g/mol
Exact Mass1106.45
IUPAC NameN-[3-[2-(2-acetamidopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-trimethylsilylbenzamide;3-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCC(=O)Nc1ncc(C#Cc2cc(NC(=O)c3cc(-n4cnc(C)c4)cc([Si](C)(C)C)c3)ccc2C)cn1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(CP(C)(C)=O)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)cn1
InChIInChI=1S/C29H32F3N6O2P.C29H30N6O2Si/c1-20-4-5-22(14-21(20)6-9-25-16-35-27(33)17-34-25)28(39)36-24-8-7-23(26(15-24)29(30,31)32)18-37-10-12-38(13-11-37)19-41(2,3)40;1-19-7-10-25(11-23(19)9-8-22-15-30-29(31-16-22)33-21(3)36)34-28(37)24-12-26(35-17-20(2)32-18-35)14-27(13-24)38(4,5)6/h4-5,7-8,14-17H,10-13,18-19H2,1-3H3,(H2,33,35)(H,36,39);7,10-18H,1-6H3,(H,34,37)(H,30,31,33,36)
InChIKeyIIGZNEZCMPLZBT-UHFFFAOYSA-N
XLogP9.17
TPSA206.25 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.27
LogP ≤ 59.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-acetamidopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-trimethylsilylbenzamide;3-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of N-[3-[2-(2-acetamidopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-trimethylsilylbenzamide;3-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 158707372) is N-[3-[2-(2-acetamidopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-trimethylsilylbenzamide;3-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[2-(2-acetamidopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-trimethylsilylbenzamide;3-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for N-[3-[2-(2-acetamidopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-trimethylsilylbenzamide;3-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is CC(=O)Nc1ncc(C#Cc2cc(NC(=O)c3cc(-n4cnc(C)c4)cc([Si](C)(C)C)c3)ccc2C)cn1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(CP(C)(C)=O)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)cn1.
What is the InChIKey of N-[3-[2-(2-acetamidopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-trimethylsilylbenzamide;3-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is IIGZNEZCMPLZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N6O2P.C29H30N6O2Si/c1-20-4-5-22(14-21(20)6-9-25-16-35-27(33)17-34-25)28(39)36-24-8-7-23(26(15-24)29(30,31)32)18-37-10-12-38(13-11-37)19-41(2,3)40;1-19-7-10-25(11-23(19)9-8-22-15-30-29(31-16-22)33-21(3)36)34-28(37)24-12-26(35-17-20(2)32-18-35)14-27(13-24)38(4,5)6/h4-5,7-8,14-17H,10-13,18-19H2,1-3H3,(H2,33,35)(H,36,39);7,10-18H,1-6H3,(H,34,37)(H,30,31,33,36).
What are the key properties of N-[3-[2-(2-acetamidopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-trimethylsilylbenzamide;3-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
N-[3-[2-(2-acetamidopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-trimethylsilylbenzamide;3-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 1107.27 g/mol, XLogP of 9.17, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-acetamidopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-trimethylsilylbenzamide;3-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 158707372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).