methyl 3-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-5-hydroxybenzoate

C34H51N5O8Si — CID 90446933

IUPACmethyl 3-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-5-hydroxybenzoate
SMILESCOC(=O)c1cc(O)cc(-c2cnn3ccc(N(CCN(CCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc23)c1
InChIInChI=1S/C34H51N5O8Si/c1-32(2,3)46-30(42)37(17-18-45-48(11,12)34(7,8)9)15-16-38(31(43)47-33(4,5)6)27-13-14-39-28(36-27)26(22-35-39)23-19-24(29(41)44-10)21-25(40)20-23/h13-14,19-22,40H,15-18H2,1-12H3
InChIKeyHUFFEBGFUVBRGA-UHFFFAOYSA-N
MW685.90 g/mol
LogP6.89
Rot. Bonds10

About methyl 3-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-5-hydroxybenzoate

methyl 3-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-5-hydroxybenzoate (PubChem CID 90446933) has the molecular formula C34H51N5O8Si and a molecular weight of 685.90 g/mol. Its IUPAC name is methyl 3-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-5-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-5-hydroxybenzoate
PubChem CID90446933
Molecular FormulaC34H51N5O8Si
Molecular Weight685.90 g/mol
Exact Mass685.35
IUPAC Namemethyl 3-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-5-hydroxybenzoate
SMILESCOC(=O)c1cc(O)cc(-c2cnn3ccc(N(CCN(CCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc23)c1
InChIInChI=1S/C34H51N5O8Si/c1-32(2,3)46-30(42)37(17-18-45-48(11,12)34(7,8)9)15-16-38(31(43)47-33(4,5)6)27-13-14-39-28(36-27)26(22-35-39)23-19-24(29(41)44-10)21-25(40)20-23/h13-14,19-22,40H,15-18H2,1-12H3
InChIKeyHUFFEBGFUVBRGA-UHFFFAOYSA-N
XLogP6.89
TPSA145.03 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.90
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl 3-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-5-hydroxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-5-hydroxybenzoate?
The IUPAC name of methyl 3-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-5-hydroxybenzoate (CID 90446933) is methyl 3-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-5-hydroxybenzoate.
What is the SMILES notation for methyl 3-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-5-hydroxybenzoate?
The canonical SMILES for methyl 3-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-5-hydroxybenzoate is COC(=O)c1cc(O)cc(-c2cnn3ccc(N(CCN(CCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc23)c1.
What is the InChIKey of methyl 3-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-5-hydroxybenzoate?
The InChIKey is HUFFEBGFUVBRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N5O8Si/c1-32(2,3)46-30(42)37(17-18-45-48(11,12)34(7,8)9)15-16-38(31(43)47-33(4,5)6)27-13-14-39-28(36-27)26(22-35-39)23-19-24(29(41)44-10)21-25(40)20-23/h13-14,19-22,40H,15-18H2,1-12H3.
What are the key properties of methyl 3-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-5-hydroxybenzoate?
methyl 3-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-5-hydroxybenzoate has a molecular weight of 685.90 g/mol, XLogP of 6.89, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-5-hydroxybenzoate is sourced from PubChem (CID 90446933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).