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

C24H23N5O3 — CID 118732309

IUPACethyl 6-[(2-phenylacetyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)Cc2ccccc2)nc2nn(CCc3ccccc3)cc12
InChIInChI=1S/C24H23N5O3/c1-2-32-23(31)21-19-16-29(14-13-17-9-5-3-6-10-17)28-22(19)27-24(26-21)25-20(30)15-18-11-7-4-8-12-18/h3-12,16H,2,13-15H2,1H3,(H,25,27,28,30)
InChIKeyPHOWAELZHWRVOO-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.43
Rot. Bonds8

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

ethyl 6-[(2-phenylacetyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate (PubChem CID 118732309) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is ethyl 6-[(2-phenylacetyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2-phenylacetyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate
PubChem CID118732309
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Nameethyl 6-[(2-phenylacetyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)Cc2ccccc2)nc2nn(CCc3ccccc3)cc12
InChIInChI=1S/C24H23N5O3/c1-2-32-23(31)21-19-16-29(14-13-17-9-5-3-6-10-17)28-22(19)27-24(26-21)25-20(30)15-18-11-7-4-8-12-18/h3-12,16H,2,13-15H2,1H3,(H,25,27,28,30)
InChIKeyPHOWAELZHWRVOO-UHFFFAOYSA-N
XLogP3.43
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-phenylacetyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 6-[(2-phenylacetyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate (CID 118732309) is ethyl 6-[(2-phenylacetyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 6-[(2-phenylacetyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 6-[(2-phenylacetyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate is CCOC(=O)c1nc(NC(=O)Cc2ccccc2)nc2nn(CCc3ccccc3)cc12.
What is the InChIKey of ethyl 6-[(2-phenylacetyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate?
The InChIKey is PHOWAELZHWRVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-2-32-23(31)21-19-16-29(14-13-17-9-5-3-6-10-17)28-22(19)27-24(26-21)25-20(30)15-18-11-7-4-8-12-18/h3-12,16H,2,13-15H2,1H3,(H,25,27,28,30).
What are the key properties of ethyl 6-[(2-phenylacetyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate?
ethyl 6-[(2-phenylacetyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate has a molecular weight of 429.48 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2-phenylacetyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 118732309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).