ethyl 6-benzamido-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate

C23H21N5O3 — CID 118732295

IUPACethyl 6-benzamido-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)c2ccccc2)nc2nn(CCc3ccccc3)cc12
InChIInChI=1S/C23H21N5O3/c1-2-31-22(30)19-18-15-28(14-13-16-9-5-3-6-10-16)27-20(18)25-23(24-19)26-21(29)17-11-7-4-8-12-17/h3-12,15H,2,13-14H2,1H3,(H,25,26,27,29)
InChIKeyZMXALNKHFSUKBU-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.50
Rot. Bonds7

About ethyl 6-benzamido-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate

ethyl 6-benzamido-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate (PubChem CID 118732295) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is ethyl 6-benzamido-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-benzamido-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate
PubChem CID118732295
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Nameethyl 6-benzamido-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)c2ccccc2)nc2nn(CCc3ccccc3)cc12
InChIInChI=1S/C23H21N5O3/c1-2-31-22(30)19-18-15-28(14-13-16-9-5-3-6-10-16)27-20(18)25-23(24-19)26-21(29)17-11-7-4-8-12-17/h3-12,15H,2,13-14H2,1H3,(H,25,26,27,29)
InChIKeyZMXALNKHFSUKBU-UHFFFAOYSA-N
XLogP3.50
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-benzamido-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 6-benzamido-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate (CID 118732295) is ethyl 6-benzamido-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 6-benzamido-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 6-benzamido-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate is CCOC(=O)c1nc(NC(=O)c2ccccc2)nc2nn(CCc3ccccc3)cc12.
What is the InChIKey of ethyl 6-benzamido-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate?
The InChIKey is ZMXALNKHFSUKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-2-31-22(30)19-18-15-28(14-13-16-9-5-3-6-10-16)27-20(18)25-23(24-19)26-21(29)17-11-7-4-8-12-17/h3-12,15H,2,13-14H2,1H3,(H,25,26,27,29).
What are the key properties of ethyl 6-benzamido-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate?
ethyl 6-benzamido-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate has a molecular weight of 415.45 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-benzamido-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 118732295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).