methyl 2-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate

C21H24N6O3S — CID 16901795

IUPACmethyl 2-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)NCCn1ncc2c(N3CCCC3)nc(SC)nc21
InChIInChI=1S/C21H24N6O3S/c1-30-20(29)15-8-4-3-7-14(15)19(28)22-9-12-27-18-16(13-23-27)17(24-21(25-18)31-2)26-10-5-6-11-26/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,22,28)
InChIKeyOXUFDRVPQASEOT-UHFFFAOYSA-N
MW440.53 g/mol
LogP2.37
Rot. Bonds7

About methyl 2-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate

methyl 2-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate (PubChem CID 16901795) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is methyl 2-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate
PubChem CID16901795
Molecular FormulaC21H24N6O3S
Molecular Weight440.53 g/mol
Exact Mass440.16
IUPAC Namemethyl 2-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)NCCn1ncc2c(N3CCCC3)nc(SC)nc21
InChIInChI=1S/C21H24N6O3S/c1-30-20(29)15-8-4-3-7-14(15)19(28)22-9-12-27-18-16(13-23-27)17(24-21(25-18)31-2)26-10-5-6-11-26/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,22,28)
InChIKeyOXUFDRVPQASEOT-UHFFFAOYSA-N
XLogP2.37
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate with MolForge

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Related Compounds

methyl 2-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate
CID 16905173
methyl 2-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate
CID 16905464
N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-methylsulfanylbenzamide
CID 16902818
2,4-dimethoxy-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16901687
4-methyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16901676
N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]furan-2-carboxamide
CID 16901769
N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16901648
N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2,3-dimethoxybenzamide
CID 16902871
3,5-dimethyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16901677
3-bromo-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16901702
N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclopropanecarboxamide
CID 16901656
2-ethoxy-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16903898

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate?
The IUPAC name of methyl 2-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate (CID 16901795) is methyl 2-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate.
What is the SMILES notation for methyl 2-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate?
The canonical SMILES for methyl 2-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate is COC(=O)c1ccccc1C(=O)NCCn1ncc2c(N3CCCC3)nc(SC)nc21.
What is the InChIKey of methyl 2-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate?
The InChIKey is OXUFDRVPQASEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S/c1-30-20(29)15-8-4-3-7-14(15)19(28)22-9-12-27-18-16(13-23-27)17(24-21(25-18)31-2)26-10-5-6-11-26/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,22,28).
What are the key properties of methyl 2-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate?
methyl 2-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate has a molecular weight of 440.53 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate is sourced from PubChem (CID 16901795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).