methyl (2S)-3-[2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethoxy]-2-[1-(2,3-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanoate

C33H34Cl2N4O5S — CID 143937574

IUPACmethyl (2S)-3-[2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethoxy]-2-[1-(2,3-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanoate
SMILESCOC(=O)[C@H](COCCOS(c1ccccc1)(c1ccccc1)C(C)(C)C)Oc1ncnc2c1cnn2-c1cccc(Cl)c1Cl
InChIInChI=1S/C33H34Cl2N4O5S/c1-33(2,3)45(23-12-7-5-8-13-23,24-14-9-6-10-15-24)43-19-18-42-21-28(32(40)41-4)44-31-25-20-38-39(30(25)36-22-37-31)27-17-11-16-26(34)29(27)35/h5-17,20,22,28H,18-19,21H2,1-4H3/t28-/m0/s1
InChIKeyCCVXOXBZWKUBNY-NDEPHWFRSA-N
MW669.63 g/mol
LogP7.71
Rot. Bonds12

About methyl (2S)-3-[2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethoxy]-2-[1-(2,3-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanoate

methyl (2S)-3-[2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethoxy]-2-[1-(2,3-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanoate (PubChem CID 143937574) has the molecular formula C33H34Cl2N4O5S and a molecular weight of 669.63 g/mol. Its IUPAC name is methyl (2S)-3-[2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethoxy]-2-[1-(2,3-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethoxy]-2-[1-(2,3-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanoate
PubChem CID143937574
Molecular FormulaC33H34Cl2N4O5S
Molecular Weight669.63 g/mol
Exact Mass668.16
IUPAC Namemethyl (2S)-3-[2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethoxy]-2-[1-(2,3-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanoate
SMILESCOC(=O)[C@H](COCCOS(c1ccccc1)(c1ccccc1)C(C)(C)C)Oc1ncnc2c1cnn2-c1cccc(Cl)c1Cl
InChIInChI=1S/C33H34Cl2N4O5S/c1-33(2,3)45(23-12-7-5-8-13-23,24-14-9-6-10-15-24)43-19-18-42-21-28(32(40)41-4)44-31-25-20-38-39(30(25)36-22-37-31)27-17-11-16-26(34)29(27)35/h5-17,20,22,28H,18-19,21H2,1-4H3/t28-/m0/s1
InChIKeyCCVXOXBZWKUBNY-NDEPHWFRSA-N
XLogP7.71
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.63
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (2S)-3-[2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethoxy]-2-[1-(2,3-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethoxy]-2-[1-(2,3-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanoate?
The IUPAC name of methyl (2S)-3-[2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethoxy]-2-[1-(2,3-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanoate (CID 143937574) is methyl (2S)-3-[2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethoxy]-2-[1-(2,3-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanoate.
What is the SMILES notation for methyl (2S)-3-[2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethoxy]-2-[1-(2,3-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanoate?
The canonical SMILES for methyl (2S)-3-[2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethoxy]-2-[1-(2,3-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanoate is COC(=O)[C@H](COCCOS(c1ccccc1)(c1ccccc1)C(C)(C)C)Oc1ncnc2c1cnn2-c1cccc(Cl)c1Cl.
What is the InChIKey of methyl (2S)-3-[2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethoxy]-2-[1-(2,3-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanoate?
The InChIKey is CCVXOXBZWKUBNY-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H34Cl2N4O5S/c1-33(2,3)45(23-12-7-5-8-13-23,24-14-9-6-10-15-24)43-19-18-42-21-28(32(40)41-4)44-31-25-20-38-39(30(25)36-22-37-31)27-17-11-16-26(34)29(27)35/h5-17,20,22,28H,18-19,21H2,1-4H3/t28-/m0/s1.
What are the key properties of methyl (2S)-3-[2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethoxy]-2-[1-(2,3-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanoate?
methyl (2S)-3-[2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethoxy]-2-[1-(2,3-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanoate has a molecular weight of 669.63 g/mol, XLogP of 7.71, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethoxy]-2-[1-(2,3-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanoate is sourced from PubChem (CID 143937574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).