2-[[6-(3,4-dimethoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol

C16H20N6O3 — CID 7162561

IUPAC2-[[6-(3,4-dimethoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol
SMILESCOc1ccc(Nc2nc(NCCO)c3cnn(C)c3n2)cc1OC
InChIInChI=1S/C16H20N6O3/c1-22-15-11(9-18-22)14(17-6-7-23)20-16(21-15)19-10-4-5-12(24-2)13(8-10)25-3/h4-5,8-9,23H,6-7H2,1-3H3,(H2,17,19,20,21)
InChIKeyLGVCNFWUBQCDKL-UHFFFAOYSA-N
MW344.38 g/mol
LogP1.53
Rot. Bonds7

About 2-[[6-(3,4-dimethoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol

2-[[6-(3,4-dimethoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol (PubChem CID 7162561) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is 2-[[6-(3,4-dimethoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[6-(3,4-dimethoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol
PubChem CID7162561
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC Name2-[[6-(3,4-dimethoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol
SMILESCOc1ccc(Nc2nc(NCCO)c3cnn(C)c3n2)cc1OC
InChIInChI=1S/C16H20N6O3/c1-22-15-11(9-18-22)14(17-6-7-23)20-16(21-15)19-10-4-5-12(24-2)13(8-10)25-3/h4-5,8-9,23H,6-7H2,1-3H3,(H2,17,19,20,21)
InChIKeyLGVCNFWUBQCDKL-UHFFFAOYSA-N
XLogP1.53
TPSA106.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3,4-dimethoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[6-(3,4-dimethoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol (CID 7162561) is 2-[[6-(3,4-dimethoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[6-(3,4-dimethoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[6-(3,4-dimethoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol is COc1ccc(Nc2nc(NCCO)c3cnn(C)c3n2)cc1OC.
What is the InChIKey of 2-[[6-(3,4-dimethoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol?
The InChIKey is LGVCNFWUBQCDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3/c1-22-15-11(9-18-22)14(17-6-7-23)20-16(21-15)19-10-4-5-12(24-2)13(8-10)25-3/h4-5,8-9,23H,6-7H2,1-3H3,(H2,17,19,20,21).
What are the key properties of 2-[[6-(3,4-dimethoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol?
2-[[6-(3,4-dimethoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol has a molecular weight of 344.38 g/mol, XLogP of 1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3,4-dimethoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 7162561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).