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

C20H22FN5O3 — CID 118732294

IUPACethyl 2-(2,2-dimethylpropyl)-6-[(4-fluorobenzoyl)amino]pyrazolo[3,4-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)c2ccc(F)cc2)nc2nn(CC(C)(C)C)cc12
InChIInChI=1S/C20H22FN5O3/c1-5-29-18(28)15-14-10-26(11-20(2,3)4)25-16(14)23-19(22-15)24-17(27)12-6-8-13(21)9-7-12/h6-10H,5,11H2,1-4H3,(H,23,24,25,27)
InChIKeyAOHCYMLALZJVBO-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.44
Rot. Bonds5

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

ethyl 2-(2,2-dimethylpropyl)-6-[(4-fluorobenzoyl)amino]pyrazolo[3,4-d]pyrimidine-4-carboxylate (PubChem CID 118732294) has the molecular formula C20H22FN5O3 and a molecular weight of 399.43 g/mol. Its IUPAC name is ethyl 2-(2,2-dimethylpropyl)-6-[(4-fluorobenzoyl)amino]pyrazolo[3,4-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,2-dimethylpropyl)-6-[(4-fluorobenzoyl)amino]pyrazolo[3,4-d]pyrimidine-4-carboxylate
PubChem CID118732294
Molecular FormulaC20H22FN5O3
Molecular Weight399.43 g/mol
Exact Mass399.17
IUPAC Nameethyl 2-(2,2-dimethylpropyl)-6-[(4-fluorobenzoyl)amino]pyrazolo[3,4-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)c2ccc(F)cc2)nc2nn(CC(C)(C)C)cc12
InChIInChI=1S/C20H22FN5O3/c1-5-29-18(28)15-14-10-26(11-20(2,3)4)25-16(14)23-19(22-15)24-17(27)12-6-8-13(21)9-7-12/h6-10H,5,11H2,1-4H3,(H,23,24,25,27)
InChIKeyAOHCYMLALZJVBO-UHFFFAOYSA-N
XLogP3.44
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-dimethylpropyl)-6-[(4-fluorobenzoyl)amino]pyrazolo[3,4-d]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-(2,2-dimethylpropyl)-6-[(4-fluorobenzoyl)amino]pyrazolo[3,4-d]pyrimidine-4-carboxylate (CID 118732294) is ethyl 2-(2,2-dimethylpropyl)-6-[(4-fluorobenzoyl)amino]pyrazolo[3,4-d]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-(2,2-dimethylpropyl)-6-[(4-fluorobenzoyl)amino]pyrazolo[3,4-d]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-(2,2-dimethylpropyl)-6-[(4-fluorobenzoyl)amino]pyrazolo[3,4-d]pyrimidine-4-carboxylate is CCOC(=O)c1nc(NC(=O)c2ccc(F)cc2)nc2nn(CC(C)(C)C)cc12.
What is the InChIKey of ethyl 2-(2,2-dimethylpropyl)-6-[(4-fluorobenzoyl)amino]pyrazolo[3,4-d]pyrimidine-4-carboxylate?
The InChIKey is AOHCYMLALZJVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3/c1-5-29-18(28)15-14-10-26(11-20(2,3)4)25-16(14)23-19(22-15)24-17(27)12-6-8-13(21)9-7-12/h6-10H,5,11H2,1-4H3,(H,23,24,25,27).
What are the key properties of ethyl 2-(2,2-dimethylpropyl)-6-[(4-fluorobenzoyl)amino]pyrazolo[3,4-d]pyrimidine-4-carboxylate?
ethyl 2-(2,2-dimethylpropyl)-6-[(4-fluorobenzoyl)amino]pyrazolo[3,4-d]pyrimidine-4-carboxylate has a molecular weight of 399.43 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-dimethylpropyl)-6-[(4-fluorobenzoyl)amino]pyrazolo[3,4-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 118732294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).