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

C24H20F3N5O3 — CID 118732297

IUPACethyl 2-(2-phenylethyl)-6-[[4-(trifluoromethyl)benzoyl]amino]pyrazolo[3,4-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)c2ccc(C(F)(F)F)cc2)nc2nn(CCc3ccccc3)cc12
InChIInChI=1S/C24H20F3N5O3/c1-2-35-22(34)19-18-14-32(13-12-15-6-4-3-5-7-15)31-20(18)29-23(28-19)30-21(33)16-8-10-17(11-9-16)24(25,26)27/h3-11,14H,2,12-13H2,1H3,(H,29,30,31,33)
InChIKeyRMRWXGUDLHYZCL-UHFFFAOYSA-N
MW483.45 g/mol
LogP4.52
Rot. Bonds7

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

ethyl 2-(2-phenylethyl)-6-[[4-(trifluoromethyl)benzoyl]amino]pyrazolo[3,4-d]pyrimidine-4-carboxylate (PubChem CID 118732297) has the molecular formula C24H20F3N5O3 and a molecular weight of 483.45 g/mol. Its IUPAC name is ethyl 2-(2-phenylethyl)-6-[[4-(trifluoromethyl)benzoyl]amino]pyrazolo[3,4-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-phenylethyl)-6-[[4-(trifluoromethyl)benzoyl]amino]pyrazolo[3,4-d]pyrimidine-4-carboxylate
PubChem CID118732297
Molecular FormulaC24H20F3N5O3
Molecular Weight483.45 g/mol
Exact Mass483.15
IUPAC Nameethyl 2-(2-phenylethyl)-6-[[4-(trifluoromethyl)benzoyl]amino]pyrazolo[3,4-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)c2ccc(C(F)(F)F)cc2)nc2nn(CCc3ccccc3)cc12
InChIInChI=1S/C24H20F3N5O3/c1-2-35-22(34)19-18-14-32(13-12-15-6-4-3-5-7-15)31-20(18)29-23(28-19)30-21(33)16-8-10-17(11-9-16)24(25,26)27/h3-11,14H,2,12-13H2,1H3,(H,29,30,31,33)
InChIKeyRMRWXGUDLHYZCL-UHFFFAOYSA-N
XLogP4.52
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-phenylethyl)-6-[[4-(trifluoromethyl)benzoyl]amino]pyrazolo[3,4-d]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-(2-phenylethyl)-6-[[4-(trifluoromethyl)benzoyl]amino]pyrazolo[3,4-d]pyrimidine-4-carboxylate (CID 118732297) is ethyl 2-(2-phenylethyl)-6-[[4-(trifluoromethyl)benzoyl]amino]pyrazolo[3,4-d]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-(2-phenylethyl)-6-[[4-(trifluoromethyl)benzoyl]amino]pyrazolo[3,4-d]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-(2-phenylethyl)-6-[[4-(trifluoromethyl)benzoyl]amino]pyrazolo[3,4-d]pyrimidine-4-carboxylate is CCOC(=O)c1nc(NC(=O)c2ccc(C(F)(F)F)cc2)nc2nn(CCc3ccccc3)cc12.
What is the InChIKey of ethyl 2-(2-phenylethyl)-6-[[4-(trifluoromethyl)benzoyl]amino]pyrazolo[3,4-d]pyrimidine-4-carboxylate?
The InChIKey is RMRWXGUDLHYZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O3/c1-2-35-22(34)19-18-14-32(13-12-15-6-4-3-5-7-15)31-20(18)29-23(28-19)30-21(33)16-8-10-17(11-9-16)24(25,26)27/h3-11,14H,2,12-13H2,1H3,(H,29,30,31,33).
What are the key properties of ethyl 2-(2-phenylethyl)-6-[[4-(trifluoromethyl)benzoyl]amino]pyrazolo[3,4-d]pyrimidine-4-carboxylate?
ethyl 2-(2-phenylethyl)-6-[[4-(trifluoromethyl)benzoyl]amino]pyrazolo[3,4-d]pyrimidine-4-carboxylate has a molecular weight of 483.45 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-phenylethyl)-6-[[4-(trifluoromethyl)benzoyl]amino]pyrazolo[3,4-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 118732297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).