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

C31H45N5O5Si — CID 153450190

IUPAC2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCC(C)COC(=O)c1cn(COCC[Si](C)(C)C)c2ncnc(N[C@@H]3CC[C@H](C)N(C(=O)OCc4ccccc4)C3)c12
InChIInChI=1S/C31H45N5O5Si/c1-22(2)18-40-30(37)26-17-35(21-39-14-15-42(4,5)6)29-27(26)28(32-20-33-29)34-25-13-12-23(3)36(16-25)31(38)41-19-24-10-8-7-9-11-24/h7-11,17,20,22-23,25H,12-16,18-19,21H2,1-6H3,(H,32,33,34)/t23-,25+/m0/s1
InChIKeyIPTFISCSGRDQKO-UKILVPOCSA-N
MW595.82 g/mol
LogP6.16
Rot. Bonds12

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

2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 153450190) has the molecular formula C31H45N5O5Si and a molecular weight of 595.82 g/mol. Its IUPAC name is 2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID153450190
Molecular FormulaC31H45N5O5Si
Molecular Weight595.82 g/mol
Exact Mass595.32
IUPAC Name2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCC(C)COC(=O)c1cn(COCC[Si](C)(C)C)c2ncnc(N[C@@H]3CC[C@H](C)N(C(=O)OCc4ccccc4)C3)c12
InChIInChI=1S/C31H45N5O5Si/c1-22(2)18-40-30(37)26-17-35(21-39-14-15-42(4,5)6)29-27(26)28(32-20-33-29)34-25-13-12-23(3)36(16-25)31(38)41-19-24-10-8-7-9-11-24/h7-11,17,20,22-23,25H,12-16,18-19,21H2,1-6H3,(H,32,33,34)/t23-,25+/m0/s1
InChIKeyIPTFISCSGRDQKO-UKILVPOCSA-N
XLogP6.16
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.82
LogP ≤ 56.16
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 2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of 2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 153450190) is 2-methylpropyl 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 2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate is CC(C)COC(=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 2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is IPTFISCSGRDQKO-UKILVPOCSA-N. The full InChI is InChI=1S/C31H45N5O5Si/c1-22(2)18-40-30(37)26-17-35(21-39-14-15-42(4,5)6)29-27(26)28(32-20-33-29)34-25-13-12-23(3)36(16-25)31(38)41-19-24-10-8-7-9-11-24/h7-11,17,20,22-23,25H,12-16,18-19,21H2,1-6H3,(H,32,33,34)/t23-,25+/m0/s1.
What are the key properties of 2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate?
2-methylpropyl 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 595.82 g/mol, XLogP of 6.16, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 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 153450190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).