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

C13H19N5O2 — CID 118732284

IUPACethyl 6-amino-2-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(N)nc2nn(CC(C)(C)C)cc12
InChIInChI=1S/C13H19N5O2/c1-5-20-11(19)9-8-6-18(7-13(2,3)4)17-10(8)16-12(14)15-9/h6H,5,7H2,1-4H3,(H2,14,16,17)
InChIKeyXHQGCSWKZBZAKF-UHFFFAOYSA-N
MW277.33 g/mol
LogP1.63
Rot. Bonds3

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

ethyl 6-amino-2-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate (PubChem CID 118732284) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is ethyl 6-amino-2-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-2-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate
PubChem CID118732284
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Nameethyl 6-amino-2-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(N)nc2nn(CC(C)(C)C)cc12
InChIInChI=1S/C13H19N5O2/c1-5-20-11(19)9-8-6-18(7-13(2,3)4)17-10(8)16-12(14)15-9/h6H,5,7H2,1-4H3,(H2,14,16,17)
InChIKeyXHQGCSWKZBZAKF-UHFFFAOYSA-N
XLogP1.63
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 6-amino-2-methylpyrazolo[3,4-d]pyrimidine-4-carboxylate
CID 118732282
Ethyl 6-amino-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate
CID 118732283
Ethyl 3-cyanopyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 17535128
3-(Ethoxycarbonyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 71756736
Ethyl 6-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate
CID 134965813
Ethyl pyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 102200418
Ethyl 3-carbamoylpyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 102200425
Methyl 3-fluoropyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 90716948
Ethyl 6-fluoropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 118679624
Ethyl 1-but-2-en-2-yl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate
CID 124011231
tert-Butyl 4-(5-fluoropyrimidin-2-yl)-1-methyl-1H-pyrazole-3-carboxylate
CID 130298548
Methyl 4-amino-1-(4,4-difluorocycloheptyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate
CID 130384274

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-2-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 6-amino-2-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate (CID 118732284) is ethyl 6-amino-2-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 6-amino-2-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 6-amino-2-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate is CCOC(=O)c1nc(N)nc2nn(CC(C)(C)C)cc12.
What is the InChIKey of ethyl 6-amino-2-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate?
The InChIKey is XHQGCSWKZBZAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c1-5-20-11(19)9-8-6-18(7-13(2,3)4)17-10(8)16-12(14)15-9/h6H,5,7H2,1-4H3,(H2,14,16,17).
What are the key properties of ethyl 6-amino-2-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate?
ethyl 6-amino-2-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate has a molecular weight of 277.33 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-2-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 118732284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).