ethyl 4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate

C15H15N5O2 — CID 660250

IUPACethyl 4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc3c2cnn3C)cc1
InChIInChI=1S/C15H15N5O2/c1-3-22-15(21)10-4-6-11(7-5-10)19-13-12-8-18-20(2)14(12)17-9-16-13/h4-9H,3H2,1-2H3,(H,16,17,19)
InChIKeyXIZWAHZUOWTEOK-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.28
Rot. Bonds4

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

ethyl 4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate (PubChem CID 660250) has the molecular formula C15H15N5O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is ethyl 4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate
PubChem CID660250
Molecular FormulaC15H15N5O2
Molecular Weight297.32 g/mol
Exact Mass297.12
IUPAC Nameethyl 4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc3c2cnn3C)cc1
InChIInChI=1S/C15H15N5O2/c1-3-22-15(21)10-4-6-11(7-5-10)19-13-12-8-18-20(2)14(12)17-9-16-13/h4-9H,3H2,1-2H3,(H,16,17,19)
InChIKeyXIZWAHZUOWTEOK-UHFFFAOYSA-N
XLogP2.28
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate (CID 660250) is ethyl 4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate is CCOC(=O)c1ccc(Nc2ncnc3c2cnn3C)cc1.
What is the InChIKey of ethyl 4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate?
The InChIKey is XIZWAHZUOWTEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2/c1-3-22-15(21)10-4-6-11(7-5-10)19-13-12-8-18-20(2)14(12)17-9-16-13/h4-9H,3H2,1-2H3,(H,16,17,19).
What are the key properties of ethyl 4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate?
ethyl 4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate has a molecular weight of 297.32 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 660250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).