tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-1-yl]acetate

C33H41N5O5Si — CID 176891349

IUPACtert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-1-yl]acetate
SMILESC[C@@H](Nc1cnc(-c2cnn(COCC[Si](C)(C)C)c2)n(CC(=O)OC(C)(C)C)c1=O)c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C33H41N5O5Si/c1-22(23-12-13-29-26(16-23)25-10-8-9-11-28(25)42-29)36-27-18-34-31(38(32(27)40)20-30(39)43-33(2,3)4)24-17-35-37(19-24)21-41-14-15-44(5,6)7/h8-13,16-19,22,36H,14-15,20-21H2,1-7H3/t22-/m1/s1
InChIKeyFLVRSKPXNVNYSS-JOCHJYFZSA-N
MW615.81 g/mol
LogP6.83
Rot. Bonds11

About tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-1-yl]acetate

tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-1-yl]acetate (PubChem CID 176891349) has the molecular formula C33H41N5O5Si and a molecular weight of 615.81 g/mol. Its IUPAC name is tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-1-yl]acetate
PubChem CID176891349
Molecular FormulaC33H41N5O5Si
Molecular Weight615.81 g/mol
Exact Mass615.29
IUPAC Nametert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-1-yl]acetate
SMILESC[C@@H](Nc1cnc(-c2cnn(COCC[Si](C)(C)C)c2)n(CC(=O)OC(C)(C)C)c1=O)c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C33H41N5O5Si/c1-22(23-12-13-29-26(16-23)25-10-8-9-11-28(25)42-29)36-27-18-34-31(38(32(27)40)20-30(39)43-33(2,3)4)24-17-35-37(19-24)21-41-14-15-44(5,6)7/h8-13,16-19,22,36H,14-15,20-21H2,1-7H3/t22-/m1/s1
InChIKeyFLVRSKPXNVNYSS-JOCHJYFZSA-N
XLogP6.83
TPSA113.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.81
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-1-yl]acetate (CID 176891349) is tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-1-yl]acetate is C[C@@H](Nc1cnc(-c2cnn(COCC[Si](C)(C)C)c2)n(CC(=O)OC(C)(C)C)c1=O)c1ccc2oc3ccccc3c2c1.
What is the InChIKey of tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-1-yl]acetate?
The InChIKey is FLVRSKPXNVNYSS-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H41N5O5Si/c1-22(23-12-13-29-26(16-23)25-10-8-9-11-28(25)42-29)36-27-18-34-31(38(32(27)40)20-30(39)43-33(2,3)4)24-17-35-37(19-24)21-41-14-15-44(5,6)7/h8-13,16-19,22,36H,14-15,20-21H2,1-7H3/t22-/m1/s1.
What are the key properties of tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-1-yl]acetate?
tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-1-yl]acetate has a molecular weight of 615.81 g/mol, XLogP of 6.83, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-1-yl]acetate is sourced from PubChem (CID 176891349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).