ethyl 1-[(4-methoxyphenyl)methyl]-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate

C26H33N5O4Si — CID 141450621

IUPACethyl 1-[(4-methoxyphenyl)methyl]-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cnn1Cc1ccc(OC)cc1
InChIInChI=1S/C26H33N5O4Si/c1-6-35-26(32)24-22(15-29-31(24)16-19-7-9-20(33-2)10-8-19)23-21-11-12-30(25(21)28-17-27-23)18-34-13-14-36(3,4)5/h7-12,15,17H,6,13-14,16,18H2,1-5H3
InChIKeyPFTPSBBPSCIKLX-UHFFFAOYSA-N
MW507.67 g/mol
LogP4.84
Rot. Bonds11

About ethyl 1-[(4-methoxyphenyl)methyl]-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate

ethyl 1-[(4-methoxyphenyl)methyl]-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate (PubChem CID 141450621) has the molecular formula C26H33N5O4Si and a molecular weight of 507.67 g/mol. Its IUPAC name is ethyl 1-[(4-methoxyphenyl)methyl]-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-methoxyphenyl)methyl]-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate
PubChem CID141450621
Molecular FormulaC26H33N5O4Si
Molecular Weight507.67 g/mol
Exact Mass507.23
IUPAC Nameethyl 1-[(4-methoxyphenyl)methyl]-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cnn1Cc1ccc(OC)cc1
InChIInChI=1S/C26H33N5O4Si/c1-6-35-26(32)24-22(15-29-31(24)16-19-7-9-20(33-2)10-8-19)23-21-11-12-30(25(21)28-17-27-23)18-34-13-14-36(3,4)5/h7-12,15,17H,6,13-14,16,18H2,1-5H3
InChIKeyPFTPSBBPSCIKLX-UHFFFAOYSA-N
XLogP4.84
TPSA93.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.67
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-methoxyphenyl)methyl]-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-[(4-methoxyphenyl)methyl]-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate (CID 141450621) is ethyl 1-[(4-methoxyphenyl)methyl]-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[(4-methoxyphenyl)methyl]-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[(4-methoxyphenyl)methyl]-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate is CCOC(=O)c1c(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cnn1Cc1ccc(OC)cc1.
What is the InChIKey of ethyl 1-[(4-methoxyphenyl)methyl]-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate?
The InChIKey is PFTPSBBPSCIKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4Si/c1-6-35-26(32)24-22(15-29-31(24)16-19-7-9-20(33-2)10-8-19)23-21-11-12-30(25(21)28-17-27-23)18-34-13-14-36(3,4)5/h7-12,15,17H,6,13-14,16,18H2,1-5H3.
What are the key properties of ethyl 1-[(4-methoxyphenyl)methyl]-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate?
ethyl 1-[(4-methoxyphenyl)methyl]-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate has a molecular weight of 507.67 g/mol, XLogP of 4.84, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-methoxyphenyl)methyl]-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate is sourced from PubChem (CID 141450621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).