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

C23H20BrN5O3 — CID 118732299

IUPACethyl 6-[(4-bromobenzoyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)c2ccc(Br)cc2)nc2nn(CCc3ccccc3)cc12
InChIInChI=1S/C23H20BrN5O3/c1-2-32-22(31)19-18-14-29(13-12-15-6-4-3-5-7-15)28-20(18)26-23(25-19)27-21(30)16-8-10-17(24)11-9-16/h3-11,14H,2,12-13H2,1H3,(H,26,27,28,30)
InChIKeyQBYMRAMFCKTLGT-UHFFFAOYSA-N
MW494.35 g/mol
LogP4.26
Rot. Bonds7

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

ethyl 6-[(4-bromobenzoyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate (PubChem CID 118732299) has the molecular formula C23H20BrN5O3 and a molecular weight of 494.35 g/mol. Its IUPAC name is ethyl 6-[(4-bromobenzoyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(4-bromobenzoyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate
PubChem CID118732299
Molecular FormulaC23H20BrN5O3
Molecular Weight494.35 g/mol
Exact Mass493.07
IUPAC Nameethyl 6-[(4-bromobenzoyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)c2ccc(Br)cc2)nc2nn(CCc3ccccc3)cc12
InChIInChI=1S/C23H20BrN5O3/c1-2-32-22(31)19-18-14-29(13-12-15-6-4-3-5-7-15)28-20(18)26-23(25-19)27-21(30)16-8-10-17(24)11-9-16/h3-11,14H,2,12-13H2,1H3,(H,26,27,28,30)
InChIKeyQBYMRAMFCKTLGT-UHFFFAOYSA-N
XLogP4.26
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.35
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4-bromobenzoyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 6-[(4-bromobenzoyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate (CID 118732299) is ethyl 6-[(4-bromobenzoyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 6-[(4-bromobenzoyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 6-[(4-bromobenzoyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate is CCOC(=O)c1nc(NC(=O)c2ccc(Br)cc2)nc2nn(CCc3ccccc3)cc12.
What is the InChIKey of ethyl 6-[(4-bromobenzoyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate?
The InChIKey is QBYMRAMFCKTLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN5O3/c1-2-32-22(31)19-18-14-29(13-12-15-6-4-3-5-7-15)28-20(18)26-23(25-19)27-21(30)16-8-10-17(24)11-9-16/h3-11,14H,2,12-13H2,1H3,(H,26,27,28,30).
What are the key properties of ethyl 6-[(4-bromobenzoyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate?
ethyl 6-[(4-bromobenzoyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate has a molecular weight of 494.35 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-bromobenzoyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 118732299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).