ethyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate

C29H41N5O5Si — CID 153450175

IUPACethyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(COCC[Si](C)(C)C)c2ncnc(N[C@@H]3CC[C@H](C)N(C(=O)OCc4ccccc4)C3)c12
InChIInChI=1S/C29H41N5O5Si/c1-6-38-28(35)24-17-33(20-37-14-15-40(3,4)5)27-25(24)26(30-19-31-27)32-23-13-12-21(2)34(16-23)29(36)39-18-22-10-8-7-9-11-22/h7-11,17,19,21,23H,6,12-16,18,20H2,1-5H3,(H,30,31,32)/t21-,23+/m0/s1
InChIKeyHVZIBNKBVKGROT-JTHBVZDNSA-N
MW567.76 g/mol
LogP5.52
Rot. Bonds11

About ethyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 153450175) has the molecular formula C29H41N5O5Si and a molecular weight of 567.76 g/mol. Its IUPAC name is ethyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID153450175
Molecular FormulaC29H41N5O5Si
Molecular Weight567.76 g/mol
Exact Mass567.29
IUPAC Nameethyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(COCC[Si](C)(C)C)c2ncnc(N[C@@H]3CC[C@H](C)N(C(=O)OCc4ccccc4)C3)c12
InChIInChI=1S/C29H41N5O5Si/c1-6-38-28(35)24-17-33(20-37-14-15-40(3,4)5)27-25(24)26(30-19-31-27)32-23-13-12-21(2)34(16-23)29(36)39-18-22-10-8-7-9-11-22/h7-11,17,19,21,23H,6,12-16,18,20H2,1-5H3,(H,30,31,32)/t21-,23+/m0/s1
InChIKeyHVZIBNKBVKGROT-JTHBVZDNSA-N
XLogP5.52
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.76
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 153450175) is ethyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1cn(COCC[Si](C)(C)C)c2ncnc(N[C@@H]3CC[C@H](C)N(C(=O)OCc4ccccc4)C3)c12.
What is the InChIKey of ethyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is HVZIBNKBVKGROT-JTHBVZDNSA-N. The full InChI is InChI=1S/C29H41N5O5Si/c1-6-38-28(35)24-17-33(20-37-14-15-40(3,4)5)27-25(24)26(30-19-31-27)32-23-13-12-21(2)34(16-23)29(36)39-18-22-10-8-7-9-11-22/h7-11,17,19,21,23H,6,12-16,18,20H2,1-5H3,(H,30,31,32)/t21-,23+/m0/s1.
What are the key properties of ethyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 567.76 g/mol, XLogP of 5.52, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 153450175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).