(2S)-3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxybutanoic acid

C33H35ClN4O5Si — CID 66813412

IUPAC(2S)-3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxybutanoic acid
SMILESCC(OCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](Oc1ncnc2c1cnn2-c1ccccc1Cl)C(=O)O
InChIInChI=1S/C33H35ClN4O5Si/c1-23(41-19-20-42-44(33(2,3)4,24-13-7-5-8-14-24)25-15-9-6-10-16-25)29(32(39)40)43-31-26-21-37-38(30(26)35-22-36-31)28-18-12-11-17-27(28)34/h5-18,21-23,29H,19-20H2,1-4H3,(H,39,40)/t23?,29-/m0/s1
InChIKeyZMESIXKHLBZPJH-IZCXSWDTSA-N
MW631.21 g/mol
LogP5.28
Rot. Bonds12

About (2S)-3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxybutanoic acid

(2S)-3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxybutanoic acid (PubChem CID 66813412) has the molecular formula C33H35ClN4O5Si and a molecular weight of 631.21 g/mol. Its IUPAC name is (2S)-3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxybutanoic acid.

Molecular Properties

Compound Name(2S)-3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxybutanoic acid
PubChem CID66813412
Molecular FormulaC33H35ClN4O5Si
Molecular Weight631.21 g/mol
Exact Mass630.21
IUPAC Name(2S)-3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxybutanoic acid
SMILESCC(OCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](Oc1ncnc2c1cnn2-c1ccccc1Cl)C(=O)O
InChIInChI=1S/C33H35ClN4O5Si/c1-23(41-19-20-42-44(33(2,3)4,24-13-7-5-8-14-24)25-15-9-6-10-16-25)29(32(39)40)43-31-26-21-37-38(30(26)35-22-36-31)28-18-12-11-17-27(28)34/h5-18,21-23,29H,19-20H2,1-4H3,(H,39,40)/t23?,29-/m0/s1
InChIKeyZMESIXKHLBZPJH-IZCXSWDTSA-N
XLogP5.28
TPSA108.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.21
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 (2S)-3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxybutanoic acid?
The IUPAC name of (2S)-3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxybutanoic acid (CID 66813412) is (2S)-3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxybutanoic acid.
What is the SMILES notation for (2S)-3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxybutanoic acid?
The canonical SMILES for (2S)-3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxybutanoic acid is CC(OCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](Oc1ncnc2c1cnn2-c1ccccc1Cl)C(=O)O.
What is the InChIKey of (2S)-3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxybutanoic acid?
The InChIKey is ZMESIXKHLBZPJH-IZCXSWDTSA-N. The full InChI is InChI=1S/C33H35ClN4O5Si/c1-23(41-19-20-42-44(33(2,3)4,24-13-7-5-8-14-24)25-15-9-6-10-16-25)29(32(39)40)43-31-26-21-37-38(30(26)35-22-36-31)28-18-12-11-17-27(28)34/h5-18,21-23,29H,19-20H2,1-4H3,(H,39,40)/t23?,29-/m0/s1.
What are the key properties of (2S)-3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxybutanoic acid?
(2S)-3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxybutanoic acid has a molecular weight of 631.21 g/mol, XLogP of 5.28, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxybutanoic acid is sourced from PubChem (CID 66813412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).