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

C23H19Cl2N5O3 — CID 118732300

IUPACethyl 6-[(3,4-dichlorobenzoyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)c2ccc(Cl)c(Cl)c2)nc2nn(CCc3ccccc3)cc12
InChIInChI=1S/C23H19Cl2N5O3/c1-2-33-22(32)19-16-13-30(11-10-14-6-4-3-5-7-14)29-20(16)27-23(26-19)28-21(31)15-8-9-17(24)18(25)12-15/h3-9,12-13H,2,10-11H2,1H3,(H,27,28,29,31)
InChIKeyBRUPAVPYJVJQSG-UHFFFAOYSA-N
MW484.34 g/mol
LogP4.80
Rot. Bonds7

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

ethyl 6-[(3,4-dichlorobenzoyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate (PubChem CID 118732300) has the molecular formula C23H19Cl2N5O3 and a molecular weight of 484.34 g/mol. Its IUPAC name is ethyl 6-[(3,4-dichlorobenzoyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3,4-dichlorobenzoyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate
PubChem CID118732300
Molecular FormulaC23H19Cl2N5O3
Molecular Weight484.34 g/mol
Exact Mass483.09
IUPAC Nameethyl 6-[(3,4-dichlorobenzoyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)c2ccc(Cl)c(Cl)c2)nc2nn(CCc3ccccc3)cc12
InChIInChI=1S/C23H19Cl2N5O3/c1-2-33-22(32)19-16-13-30(11-10-14-6-4-3-5-7-14)29-20(16)27-23(26-19)28-21(31)15-8-9-17(24)18(25)12-15/h3-9,12-13H,2,10-11H2,1H3,(H,27,28,29,31)
InChIKeyBRUPAVPYJVJQSG-UHFFFAOYSA-N
XLogP4.80
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.34
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3,4-dichlorobenzoyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 6-[(3,4-dichlorobenzoyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate (CID 118732300) is ethyl 6-[(3,4-dichlorobenzoyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 6-[(3,4-dichlorobenzoyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 6-[(3,4-dichlorobenzoyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate is CCOC(=O)c1nc(NC(=O)c2ccc(Cl)c(Cl)c2)nc2nn(CCc3ccccc3)cc12.
What is the InChIKey of ethyl 6-[(3,4-dichlorobenzoyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate?
The InChIKey is BRUPAVPYJVJQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N5O3/c1-2-33-22(32)19-16-13-30(11-10-14-6-4-3-5-7-14)29-20(16)27-23(26-19)28-21(31)15-8-9-17(24)18(25)12-15/h3-9,12-13H,2,10-11H2,1H3,(H,27,28,29,31).
What are the key properties of ethyl 6-[(3,4-dichlorobenzoyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate?
ethyl 6-[(3,4-dichlorobenzoyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate has a molecular weight of 484.34 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3,4-dichlorobenzoyl)amino]-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 118732300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).