ethyl 4-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoate

C22H21N5O2 — CID 4055791

IUPACethyl 4-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc3c2cnn3-c2ccc(C)cc2C)cc1
InChIInChI=1S/C22H21N5O2/c1-4-29-22(28)16-6-8-17(9-7-16)26-20-18-12-25-27(21(18)24-13-23-20)19-10-5-14(2)11-15(19)3/h5-13H,4H2,1-3H3,(H,23,24,26)
InChIKeyAOSNUFBVTMAWHX-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.35
Rot. Bonds5

About ethyl 4-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoate

ethyl 4-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoate (PubChem CID 4055791) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is ethyl 4-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoate
PubChem CID4055791
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Nameethyl 4-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc3c2cnn3-c2ccc(C)cc2C)cc1
InChIInChI=1S/C22H21N5O2/c1-4-29-22(28)16-6-8-17(9-7-16)26-20-18-12-25-27(21(18)24-13-23-20)19-10-5-14(2)11-15(19)3/h5-13H,4H2,1-3H3,(H,23,24,26)
InChIKeyAOSNUFBVTMAWHX-UHFFFAOYSA-N
XLogP4.35
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoate (CID 4055791) is ethyl 4-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2ncnc3c2cnn3-c2ccc(C)cc2C)cc1.
What is the InChIKey of ethyl 4-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoate?
The InChIKey is AOSNUFBVTMAWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-4-29-22(28)16-6-8-17(9-7-16)26-20-18-12-25-27(21(18)24-13-23-20)19-10-5-14(2)11-15(19)3/h5-13H,4H2,1-3H3,(H,23,24,26).
What are the key properties of ethyl 4-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoate?
ethyl 4-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoate has a molecular weight of 387.44 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 4055791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).