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

C12H13F2N5O2 — CID 140834501

IUPACamino 1-(4,4-difluorocyclohexyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate
SMILESNOC(=O)c1nn(C2CCC(F)(F)CC2)c2ncncc12
InChIInChI=1S/C12H13F2N5O2/c13-12(14)3-1-7(2-4-12)19-10-8(5-16-6-17-10)9(18-19)11(20)21-15/h5-7H,1-4,15H2
InChIKeyRFAGNBSIOBWDMY-UHFFFAOYSA-N
MW297.26 g/mol
LogP1.61
Rot. Bonds2

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

amino 1-(4,4-difluorocyclohexyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate (PubChem CID 140834501) has the molecular formula C12H13F2N5O2 and a molecular weight of 297.26 g/mol. Its IUPAC name is amino 1-(4,4-difluorocyclohexyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameamino 1-(4,4-difluorocyclohexyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate
PubChem CID140834501
Molecular FormulaC12H13F2N5O2
Molecular Weight297.26 g/mol
Exact Mass297.10
IUPAC Nameamino 1-(4,4-difluorocyclohexyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate
SMILESNOC(=O)c1nn(C2CCC(F)(F)CC2)c2ncncc12
InChIInChI=1S/C12H13F2N5O2/c13-12(14)3-1-7(2-4-12)19-10-8(5-16-6-17-10)9(18-19)11(20)21-15/h5-7H,1-4,15H2
InChIKeyRFAGNBSIOBWDMY-UHFFFAOYSA-N
XLogP1.61
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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
N'-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]oxy}-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboximidamide
CID 19615408
N'-{[(1-ethyl-1H-pyrazol-3-yl)carbonyl]oxy}-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboximidamide
CID 19616100
[(E)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 1-ethylpyrazole-3-carboxylate
CID 25833547
[(E)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 2-methylpyrazole-3-carboxylate
CID 51525369
3-(Trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 69324826
Ethyl 1-but-2-en-2-yl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate
CID 124011231
1-Methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid
CID 130298654
Methyl 4-amino-1-(4,4-difluorocycloheptyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate
CID 130384274
Methyl 4-amino-1-(4,4-difluorocyclohexyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate
CID 132247182

Frequently Asked Questions

What is the IUPAC name of amino 1-(4,4-difluorocyclohexyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate?
The IUPAC name of amino 1-(4,4-difluorocyclohexyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate (CID 140834501) is amino 1-(4,4-difluorocyclohexyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate.
What is the SMILES notation for amino 1-(4,4-difluorocyclohexyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate?
The canonical SMILES for amino 1-(4,4-difluorocyclohexyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate is NOC(=O)c1nn(C2CCC(F)(F)CC2)c2ncncc12.
What is the InChIKey of amino 1-(4,4-difluorocyclohexyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate?
The InChIKey is RFAGNBSIOBWDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N5O2/c13-12(14)3-1-7(2-4-12)19-10-8(5-16-6-17-10)9(18-19)11(20)21-15/h5-7H,1-4,15H2.
What are the key properties of amino 1-(4,4-difluorocyclohexyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate?
amino 1-(4,4-difluorocyclohexyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate has a molecular weight of 297.26 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for amino 1-(4,4-difluorocyclohexyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate is sourced from PubChem (CID 140834501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).