methyl 2-[[6-(3,4-difluoroanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]acetate

C15H14F2N6O2 — CID 134158339

IUPACmethyl 2-[[6-(3,4-difluoroanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]acetate
SMILESCOC(=O)CNc1nc(Nc2ccc(F)c(F)c2)nc2c1cnn2C
InChIInChI=1S/C15H14F2N6O2/c1-23-14-9(6-19-23)13(18-7-12(24)25-2)21-15(22-14)20-8-3-4-10(16)11(17)5-8/h3-6H,7H2,1-2H3,(H2,18,20,21,22)
InChIKeyIIDIQDPMMHWKNL-UHFFFAOYSA-N
MW348.31 g/mol
LogP1.97
Rot. Bonds5

About methyl 2-[[6-(3,4-difluoroanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]acetate

methyl 2-[[6-(3,4-difluoroanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]acetate (PubChem CID 134158339) has the molecular formula C15H14F2N6O2 and a molecular weight of 348.31 g/mol. Its IUPAC name is methyl 2-[[6-(3,4-difluoroanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[6-(3,4-difluoroanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]acetate
PubChem CID134158339
Molecular FormulaC15H14F2N6O2
Molecular Weight348.31 g/mol
Exact Mass348.11
IUPAC Namemethyl 2-[[6-(3,4-difluoroanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]acetate
SMILESCOC(=O)CNc1nc(Nc2ccc(F)c(F)c2)nc2c1cnn2C
InChIInChI=1S/C15H14F2N6O2/c1-23-14-9(6-19-23)13(18-7-12(24)25-2)21-15(22-14)20-8-3-4-10(16)11(17)5-8/h3-6H,7H2,1-2H3,(H2,18,20,21,22)
InChIKeyIIDIQDPMMHWKNL-UHFFFAOYSA-N
XLogP1.97
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[6-(3,4-difluoroanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]acetate with MolForge

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Related Compounds

4-Amino-1-phenylpyrazolo(3,4-d)pyrimidine
CID 4879
Pyrazolo pyrimidine, 22
CID 44233390
1-(2-fluoroethyl)-3-(4-(4-morpholino-1-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)urea
CID 44606131
1-methyl-3-(4-(4-morpholino-1-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)urea
CID 44606304
N-(3-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 2421499
N-[(1R)-1-(2,5-difluorophenyl)ethyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 168268870
N'-(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)acetohydrazide
CID 4912610
N-[(1-phenylpyrazolo[4,5-e]pyrimidin-4-yl)amino]propanamide
CID 16194320
N-butyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 219760
N-tert-butyl-1-phenyl-4-pyrazolo[3,4-d]pyrimidinamine
CID 711507
2-[[4-(3-fluoroanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]ethanol
CID 10016952
N-(4-fluorophenyl)-1-methyl-6-(4-methylpiperazin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 16456789

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(3,4-difluoroanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]acetate?
The IUPAC name of methyl 2-[[6-(3,4-difluoroanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]acetate (CID 134158339) is methyl 2-[[6-(3,4-difluoroanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]acetate.
What is the SMILES notation for methyl 2-[[6-(3,4-difluoroanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]acetate?
The canonical SMILES for methyl 2-[[6-(3,4-difluoroanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]acetate is COC(=O)CNc1nc(Nc2ccc(F)c(F)c2)nc2c1cnn2C.
What is the InChIKey of methyl 2-[[6-(3,4-difluoroanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]acetate?
The InChIKey is IIDIQDPMMHWKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N6O2/c1-23-14-9(6-19-23)13(18-7-12(24)25-2)21-15(22-14)20-8-3-4-10(16)11(17)5-8/h3-6H,7H2,1-2H3,(H2,18,20,21,22).
What are the key properties of methyl 2-[[6-(3,4-difluoroanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]acetate?
methyl 2-[[6-(3,4-difluoroanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]acetate has a molecular weight of 348.31 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(3,4-difluoroanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]acetate is sourced from PubChem (CID 134158339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).