methyl 4-amino-1-(4,4-difluorocycloheptyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate

C14H17F2N5O2 — CID 130384274

IUPACmethyl 4-amino-1-(4,4-difluorocycloheptyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate
SMILESCOC(=O)c1nn(C2CCCC(F)(F)CC2)c2ncnc(N)c12
InChIInChI=1S/C14H17F2N5O2/c1-23-13(22)10-9-11(17)18-7-19-12(9)21(20-10)8-3-2-5-14(15,16)6-4-8/h7-8H,2-6H2,1H3,(H2,17,18,19)
InChIKeyPUXSNZQMCGXBPT-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.34
Rot. Bonds2

About methyl 4-amino-1-(4,4-difluorocycloheptyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate

methyl 4-amino-1-(4,4-difluorocycloheptyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate (PubChem CID 130384274) has the molecular formula C14H17F2N5O2 and a molecular weight of 325.32 g/mol. Its IUPAC name is methyl 4-amino-1-(4,4-difluorocycloheptyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-(4,4-difluorocycloheptyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate
PubChem CID130384274
Molecular FormulaC14H17F2N5O2
Molecular Weight325.32 g/mol
Exact Mass325.14
IUPAC Namemethyl 4-amino-1-(4,4-difluorocycloheptyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate
SMILESCOC(=O)c1nn(C2CCCC(F)(F)CC2)c2ncnc(N)c12
InChIInChI=1S/C14H17F2N5O2/c1-23-13(22)10-9-11(17)18-7-19-12(9)21(20-10)8-3-2-5-14(15,16)6-4-8/h7-8H,2-6H2,1H3,(H2,17,18,19)
InChIKeyPUXSNZQMCGXBPT-UHFFFAOYSA-N
XLogP2.34
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.34
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 6-amino-2-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate
CID 118732284
Ethyl 1-but-2-en-2-yl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate
CID 124011231
Methyl 4-amino-1-(4,4-difluorocyclohexyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate
CID 132247182
4-Amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid
CID 132247197
4-Amino-1-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid
CID 132247212
4-Amino-1-(4,4-difluorocyclohexyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid
CID 132247214
4-Amino-1-(4,4-difluorocyclohexyl)-6-methylpyrazolo[3,4-d]pyrimidine-3-carboxylic acid
CID 132247245
methyl 4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-methylpyrazolo[3,4-d]pyrimidine-3-carboxylate
CID 138701464
Amino 1-(4,4-difluorocyclohexyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate
CID 140834501
4-Amino-1-(1-fluoropropan-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid
CID 140834537

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-(4,4-difluorocycloheptyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate?
The IUPAC name of methyl 4-amino-1-(4,4-difluorocycloheptyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate (CID 130384274) is methyl 4-amino-1-(4,4-difluorocycloheptyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate.
What is the SMILES notation for methyl 4-amino-1-(4,4-difluorocycloheptyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate?
The canonical SMILES for methyl 4-amino-1-(4,4-difluorocycloheptyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate is COC(=O)c1nn(C2CCCC(F)(F)CC2)c2ncnc(N)c12.
What is the InChIKey of methyl 4-amino-1-(4,4-difluorocycloheptyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate?
The InChIKey is PUXSNZQMCGXBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N5O2/c1-23-13(22)10-9-11(17)18-7-19-12(9)21(20-10)8-3-2-5-14(15,16)6-4-8/h7-8H,2-6H2,1H3,(H2,17,18,19).
What are the key properties of methyl 4-amino-1-(4,4-difluorocycloheptyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate?
methyl 4-amino-1-(4,4-difluorocycloheptyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate has a molecular weight of 325.32 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-(4,4-difluorocycloheptyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate is sourced from PubChem (CID 130384274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).