tert-butyl 7-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-2-azaspiro[3.5]nonane-2-carboxylate

C36H52N6O5Si — CID 176549758

IUPACtert-butyl 7-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-2-azaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCC(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5n4COCC[Si](C)(C)C)cc3)CC2)C1
InChIInChI=1S/C36H52N6O5Si/c1-35(2,3)47-34(44)41-22-36(23-41)13-11-27(12-14-36)33(43)39-28-9-7-26(8-10-28)30-21-29-31(40-15-17-45-18-16-40)37-24-38-32(29)42(30)25-46-19-20-48(4,5)6/h7-10,21,24,27H,11-20,22-23,25H2,1-6H3,(H,39,43)
InChIKeyCTPAYOSDYIXENX-UHFFFAOYSA-N
MW676.93 g/mol
LogP6.61
Rot. Bonds9

About tert-butyl 7-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-2-azaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-2-azaspiro[3.5]nonane-2-carboxylate (PubChem CID 176549758) has the molecular formula C36H52N6O5Si and a molecular weight of 676.93 g/mol. Its IUPAC name is tert-butyl 7-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-2-azaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-2-azaspiro[3.5]nonane-2-carboxylate
PubChem CID176549758
Molecular FormulaC36H52N6O5Si
Molecular Weight676.93 g/mol
Exact Mass676.38
IUPAC Nametert-butyl 7-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-2-azaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCC(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5n4COCC[Si](C)(C)C)cc3)CC2)C1
InChIInChI=1S/C36H52N6O5Si/c1-35(2,3)47-34(44)41-22-36(23-41)13-11-27(12-14-36)33(43)39-28-9-7-26(8-10-28)30-21-29-31(40-15-17-45-18-16-40)37-24-38-32(29)42(30)25-46-19-20-48(4,5)6/h7-10,21,24,27H,11-20,22-23,25H2,1-6H3,(H,39,43)
InChIKeyCTPAYOSDYIXENX-UHFFFAOYSA-N
XLogP6.61
TPSA111.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.93
LogP ≤ 56.61
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 tert-butyl 7-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-2-azaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-2-azaspiro[3.5]nonane-2-carboxylate (CID 176549758) is tert-butyl 7-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-2-azaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-2-azaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-2-azaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCC(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5n4COCC[Si](C)(C)C)cc3)CC2)C1.
What is the InChIKey of tert-butyl 7-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-2-azaspiro[3.5]nonane-2-carboxylate?
The InChIKey is CTPAYOSDYIXENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N6O5Si/c1-35(2,3)47-34(44)41-22-36(23-41)13-11-27(12-14-36)33(43)39-28-9-7-26(8-10-28)30-21-29-31(40-15-17-45-18-16-40)37-24-38-32(29)42(30)25-46-19-20-48(4,5)6/h7-10,21,24,27H,11-20,22-23,25H2,1-6H3,(H,39,43).
What are the key properties of tert-butyl 7-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-2-azaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-2-azaspiro[3.5]nonane-2-carboxylate has a molecular weight of 676.93 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-2-azaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 176549758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).