4-tert-butyl-N-[[4-[5-(1-but-2-ynylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]benzamide

C40H53N5O2Si — CID 174147210

IUPAC4-tert-butyl-N-[[4-[5-(1-but-2-ynylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]benzamide
SMILESCC#CCN1CCC(c2cn(COCC[Si](C)(C)C)c3ncnc(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)c(C)c4)c23)CC1
InChIInChI=1S/C40H53N5O2Si/c1-9-10-19-44-20-17-30(18-21-44)35-26-45(28-47-22-23-48(6,7)8)38-36(35)37(42-27-43-38)32-11-12-33(29(2)24-32)25-41-39(46)31-13-15-34(16-14-31)40(3,4)5/h11-16,24,26-27,30H,17-23,25,28H2,1-8H3,(H,41,46)
InChIKeyFHKRJOUDEKMQJT-UHFFFAOYSA-N
MW663.98 g/mol
LogP8.15
Rot. Bonds11

About 4-tert-butyl-N-[[4-[5-(1-but-2-ynylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]benzamide

4-tert-butyl-N-[[4-[5-(1-but-2-ynylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]benzamide (PubChem CID 174147210) has the molecular formula C40H53N5O2Si and a molecular weight of 663.98 g/mol. Its IUPAC name is 4-tert-butyl-N-[[4-[5-(1-but-2-ynylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[4-[5-(1-but-2-ynylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]benzamide
PubChem CID174147210
Molecular FormulaC40H53N5O2Si
Molecular Weight663.98 g/mol
Exact Mass663.40
IUPAC Name4-tert-butyl-N-[[4-[5-(1-but-2-ynylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]benzamide
SMILESCC#CCN1CCC(c2cn(COCC[Si](C)(C)C)c3ncnc(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)c(C)c4)c23)CC1
InChIInChI=1S/C40H53N5O2Si/c1-9-10-19-44-20-17-30(18-21-44)35-26-45(28-47-22-23-48(6,7)8)38-36(35)37(42-27-43-38)32-11-12-33(29(2)24-32)25-41-39(46)31-13-15-34(16-14-31)40(3,4)5/h11-16,24,26-27,30H,17-23,25,28H2,1-8H3,(H,41,46)
InChIKeyFHKRJOUDEKMQJT-UHFFFAOYSA-N
XLogP8.15
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.98
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[4-[5-(1-but-2-ynylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[4-[5-(1-but-2-ynylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]benzamide (CID 174147210) is 4-tert-butyl-N-[[4-[5-(1-but-2-ynylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[4-[5-(1-but-2-ynylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[4-[5-(1-but-2-ynylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]benzamide is CC#CCN1CCC(c2cn(COCC[Si](C)(C)C)c3ncnc(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)c(C)c4)c23)CC1.
What is the InChIKey of 4-tert-butyl-N-[[4-[5-(1-but-2-ynylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]benzamide?
The InChIKey is FHKRJOUDEKMQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N5O2Si/c1-9-10-19-44-20-17-30(18-21-44)35-26-45(28-47-22-23-48(6,7)8)38-36(35)37(42-27-43-38)32-11-12-33(29(2)24-32)25-41-39(46)31-13-15-34(16-14-31)40(3,4)5/h11-16,24,26-27,30H,17-23,25,28H2,1-8H3,(H,41,46).
What are the key properties of 4-tert-butyl-N-[[4-[5-(1-but-2-ynylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]benzamide?
4-tert-butyl-N-[[4-[5-(1-but-2-ynylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]benzamide has a molecular weight of 663.98 g/mol, XLogP of 8.15, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[4-[5-(1-but-2-ynylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]benzamide is sourced from PubChem (CID 174147210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).