ethyl 2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetate

C17H16N6O3 — CID 135911777

IUPACethyl 2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21
InChIInChI=1S/C17H16N6O3/c1-2-26-13(25)7-23-17-14(16(18)19-8-20-17)15(22-23)12-6-9-5-10(24)3-4-11(9)21-12/h3-6,8,21,24H,2,7H2,1H3,(H2,18,19,20)
InChIKeyKFACBXKHIBUBDZ-UHFFFAOYSA-N
MW352.35 g/mol
LogP1.83
Rot. Bonds4

About ethyl 2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetate

ethyl 2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetate (PubChem CID 135911777) has the molecular formula C17H16N6O3 and a molecular weight of 352.35 g/mol. Its IUPAC name is ethyl 2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetate
PubChem CID135911777
Molecular FormulaC17H16N6O3
Molecular Weight352.35 g/mol
Exact Mass352.13
IUPAC Nameethyl 2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21
InChIInChI=1S/C17H16N6O3/c1-2-26-13(25)7-23-17-14(16(18)19-8-20-17)15(22-23)12-6-9-5-10(24)3-4-11(9)21-12/h3-6,8,21,24H,2,7H2,1H3,(H2,18,19,20)
InChIKeyKFACBXKHIBUBDZ-UHFFFAOYSA-N
XLogP1.83
TPSA131.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetate (CID 135911777) is ethyl 2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetate is CCOC(=O)Cn1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21.
What is the InChIKey of ethyl 2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The InChIKey is KFACBXKHIBUBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3/c1-2-26-13(25)7-23-17-14(16(18)19-8-20-17)15(22-23)12-6-9-5-10(24)3-4-11(9)21-12/h3-6,8,21,24H,2,7H2,1H3,(H2,18,19,20).
What are the key properties of ethyl 2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
ethyl 2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetate has a molecular weight of 352.35 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetate is sourced from PubChem (CID 135911777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).