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

C12H17N5O3 — CID 56885001

IUPACethyl 2-[[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]acetate
SMILESCCOC(=O)CNc1nc(COC)nc2c1cnn2C
InChIInChI=1S/C12H17N5O3/c1-4-20-10(18)6-13-11-8-5-14-17(2)12(8)16-9(15-11)7-19-3/h5H,4,6-7H2,1-3H3,(H,13,15,16)
InChIKeySGEFXVHQEQIUPA-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.48
Rot. Bonds6

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

ethyl 2-[[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]acetate (PubChem CID 56885001) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is ethyl 2-[[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]acetate
PubChem CID56885001
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Nameethyl 2-[[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]acetate
SMILESCCOC(=O)CNc1nc(COC)nc2c1cnn2C
InChIInChI=1S/C12H17N5O3/c1-4-20-10(18)6-13-11-8-5-14-17(2)12(8)16-9(15-11)7-19-3/h5H,4,6-7H2,1-3H3,(H,13,15,16)
InChIKeySGEFXVHQEQIUPA-UHFFFAOYSA-N
XLogP0.48
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]acetate?
The IUPAC name of ethyl 2-[[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]acetate (CID 56885001) is ethyl 2-[[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]acetate is CCOC(=O)CNc1nc(COC)nc2c1cnn2C.
What is the InChIKey of ethyl 2-[[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]acetate?
The InChIKey is SGEFXVHQEQIUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-4-20-10(18)6-13-11-8-5-14-17(2)12(8)16-9(15-11)7-19-3/h5H,4,6-7H2,1-3H3,(H,13,15,16).
What are the key properties of ethyl 2-[[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]acetate?
ethyl 2-[[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]acetate has a molecular weight of 279.30 g/mol, XLogP of 0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]acetate is sourced from PubChem (CID 56885001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).