methyl (2S)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methylsulfonylbutanoate

C17H17ClN4O5S — CID 59279484

IUPACmethyl (2S)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methylsulfonylbutanoate
SMILESCOC(=O)[C@H](CCS(C)(=O)=O)Oc1ncnc2c1cnn2-c1ccccc1Cl
InChIInChI=1S/C17H17ClN4O5S/c1-26-17(23)14(7-8-28(2,24)25)27-16-11-9-21-22(15(11)19-10-20-16)13-6-4-3-5-12(13)18/h3-6,9-10,14H,7-8H2,1-2H3/t14-/m0/s1
InChIKeyJUYVWANMGQGQIL-AWEZNQCLSA-N
MW424.87 g/mol
LogP1.82
Rot. Bonds7

About methyl (2S)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methylsulfonylbutanoate

methyl (2S)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methylsulfonylbutanoate (PubChem CID 59279484) has the molecular formula C17H17ClN4O5S and a molecular weight of 424.87 g/mol. Its IUPAC name is methyl (2S)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methylsulfonylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methylsulfonylbutanoate
PubChem CID59279484
Molecular FormulaC17H17ClN4O5S
Molecular Weight424.87 g/mol
Exact Mass424.06
IUPAC Namemethyl (2S)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methylsulfonylbutanoate
SMILESCOC(=O)[C@H](CCS(C)(=O)=O)Oc1ncnc2c1cnn2-c1ccccc1Cl
InChIInChI=1S/C17H17ClN4O5S/c1-26-17(23)14(7-8-28(2,24)25)27-16-11-9-21-22(15(11)19-10-20-16)13-6-4-3-5-12(13)18/h3-6,9-10,14H,7-8H2,1-2H3/t14-/m0/s1
InChIKeyJUYVWANMGQGQIL-AWEZNQCLSA-N
XLogP1.82
TPSA113.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.87
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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
2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-methyl-2-pyridinyl)acetamide
CID 143937639
(2R)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-fluoro-2-pyridinyl)-3-(2-hydroxyethoxy)propanamide
CID 57438605
(2S)-3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxybutanoic acid
CID 66813412
[1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
CID 82192496
2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3,5-dimethoxyphenyl)acetamide
CID 1445422
3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[1-(2,6-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-methylpyrazin-2-yl)propanamide;methanesulfonic acid
CID 87530423
2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
CID 3193804
2-[1-(2-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-methoxyphenyl)acetamide
CID 1433748
2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 1445402
2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 1445436
1-(2-chlorophenyl)-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 51699865

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methylsulfonylbutanoate?
The IUPAC name of methyl (2S)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methylsulfonylbutanoate (CID 59279484) is methyl (2S)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methylsulfonylbutanoate.
What is the SMILES notation for methyl (2S)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methylsulfonylbutanoate?
The canonical SMILES for methyl (2S)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methylsulfonylbutanoate is COC(=O)[C@H](CCS(C)(=O)=O)Oc1ncnc2c1cnn2-c1ccccc1Cl.
What is the InChIKey of methyl (2S)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methylsulfonylbutanoate?
The InChIKey is JUYVWANMGQGQIL-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17ClN4O5S/c1-26-17(23)14(7-8-28(2,24)25)27-16-11-9-21-22(15(11)19-10-20-16)13-6-4-3-5-12(13)18/h3-6,9-10,14H,7-8H2,1-2H3/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methylsulfonylbutanoate?
methyl (2S)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methylsulfonylbutanoate has a molecular weight of 424.87 g/mol, XLogP of 1.82, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methylsulfonylbutanoate is sourced from PubChem (CID 59279484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).