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

C59H63F3N11O4PSi — CID 158946867

IUPACN-[3-[2-(2-acetamidopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-trimethylsilylbenzamide;1-[3-[2-(5-aminopyrazin-2-yl)ethynyl]-4-methylphenyl]-2-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)Nc1ncc(C#Cc2cc(NC(=O)c3cc(-n4cnc(C)c4)cc([Si](C)(C)C)c3)ccc2C)cn1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(CP(C)(C)=O)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)cn1
InChIInChI=1S/C30H33F3N5O2P.C29H30N6O2Si/c1-21-4-6-24(16-23(21)8-9-26-17-36-29(34)18-35-26)28(39)15-22-5-7-25(27(14-22)30(31,32)33)19-37-10-12-38(13-11-37)20-41(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/h4-7,14,16-18H,10-13,15,19-20H2,1-3H3,(H2,34,36);7,10-18H,1-6H3,(H,34,37)(H,30,31,33,36)
InChIKeyJKXVKYBDOWXFCM-UHFFFAOYSA-N
MW1106.28 g/mol
LogP9.34
Rot. Bonds12

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

N-[3-[2-(2-acetamidopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-trimethylsilylbenzamide;1-[3-[2-(5-aminopyrazin-2-yl)ethynyl]-4-methylphenyl]-2-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 158946867) has the molecular formula C59H63F3N11O4PSi and a molecular weight of 1106.28 g/mol. Its IUPAC name is N-[3-[2-(2-acetamidopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-trimethylsilylbenzamide;1-[3-[2-(5-aminopyrazin-2-yl)ethynyl]-4-methylphenyl]-2-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound NameN-[3-[2-(2-acetamidopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-trimethylsilylbenzamide;1-[3-[2-(5-aminopyrazin-2-yl)ethynyl]-4-methylphenyl]-2-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone
PubChem CID158946867
Molecular FormulaC59H63F3N11O4PSi
Molecular Weight1106.28 g/mol
Exact Mass1105.45
IUPAC NameN-[3-[2-(2-acetamidopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-trimethylsilylbenzamide;1-[3-[2-(5-aminopyrazin-2-yl)ethynyl]-4-methylphenyl]-2-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)Nc1ncc(C#Cc2cc(NC(=O)c3cc(-n4cnc(C)c4)cc([Si](C)(C)C)c3)ccc2C)cn1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(CP(C)(C)=O)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)cn1
InChIInChI=1S/C30H33F3N5O2P.C29H30N6O2Si/c1-21-4-6-24(16-23(21)8-9-26-17-36-29(34)18-35-26)28(39)15-22-5-7-25(27(14-22)30(31,32)33)19-37-10-12-38(13-11-37)20-41(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/h4-7,14,16-18H,10-13,15,19-20H2,1-3H3,(H2,34,36);7,10-18H,1-6H3,(H,34,37)(H,30,31,33,36)
InChIKeyJKXVKYBDOWXFCM-UHFFFAOYSA-N
XLogP9.34
TPSA194.22 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001106.28
LogP ≤ 59.34
H-Bond Donors ≤ 53
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;1-[3-[2-(5-aminopyrazin-2-yl)ethynyl]-4-methylphenyl]-2-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of N-[3-[2-(2-acetamidopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-trimethylsilylbenzamide;1-[3-[2-(5-aminopyrazin-2-yl)ethynyl]-4-methylphenyl]-2-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone (CID 158946867) is N-[3-[2-(2-acetamidopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-trimethylsilylbenzamide;1-[3-[2-(5-aminopyrazin-2-yl)ethynyl]-4-methylphenyl]-2-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for N-[3-[2-(2-acetamidopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-trimethylsilylbenzamide;1-[3-[2-(5-aminopyrazin-2-yl)ethynyl]-4-methylphenyl]-2-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for N-[3-[2-(2-acetamidopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-trimethylsilylbenzamide;1-[3-[2-(5-aminopyrazin-2-yl)ethynyl]-4-methylphenyl]-2-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone is CC(=O)Nc1ncc(C#Cc2cc(NC(=O)c3cc(-n4cnc(C)c4)cc([Si](C)(C)C)c3)ccc2C)cn1.Cc1ccc(C(=O)Cc2ccc(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;1-[3-[2-(5-aminopyrazin-2-yl)ethynyl]-4-methylphenyl]-2-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is JKXVKYBDOWXFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N5O2P.C29H30N6O2Si/c1-21-4-6-24(16-23(21)8-9-26-17-36-29(34)18-35-26)28(39)15-22-5-7-25(27(14-22)30(31,32)33)19-37-10-12-38(13-11-37)20-41(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/h4-7,14,16-18H,10-13,15,19-20H2,1-3H3,(H2,34,36);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;1-[3-[2-(5-aminopyrazin-2-yl)ethynyl]-4-methylphenyl]-2-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone?
N-[3-[2-(2-acetamidopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-trimethylsilylbenzamide;1-[3-[2-(5-aminopyrazin-2-yl)ethynyl]-4-methylphenyl]-2-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 1106.28 g/mol, XLogP of 9.34, 12 rotatable bonds, 3 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;1-[3-[2-(5-aminopyrazin-2-yl)ethynyl]-4-methylphenyl]-2-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 158946867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).