ethyl 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]acetate

C18H18N8O2 — CID 53326745

IUPACethyl 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(Cn2nc(-c3ccccc3)c3c(N)ncnc32)nn1
InChIInChI=1S/C18H18N8O2/c1-2-28-14(27)10-25-8-13(22-24-25)9-26-18-15(17(19)20-11-21-18)16(23-26)12-6-4-3-5-7-12/h3-8,11H,2,9-10H2,1H3,(H2,19,20,21)
InChIKeyCNWQCHJLYBRJKQ-UHFFFAOYSA-N
MW378.40 g/mol
LogP1.28
Rot. Bonds6

About ethyl 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]acetate

ethyl 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]acetate (PubChem CID 53326745) has the molecular formula C18H18N8O2 and a molecular weight of 378.40 g/mol. Its IUPAC name is ethyl 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]acetate
PubChem CID53326745
Molecular FormulaC18H18N8O2
Molecular Weight378.40 g/mol
Exact Mass378.16
IUPAC Nameethyl 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(Cn2nc(-c3ccccc3)c3c(N)ncnc32)nn1
InChIInChI=1S/C18H18N8O2/c1-2-28-14(27)10-25-8-13(22-24-25)9-26-18-15(17(19)20-11-21-18)16(23-26)12-6-4-3-5-7-12/h3-8,11H,2,9-10H2,1H3,(H2,19,20,21)
InChIKeyCNWQCHJLYBRJKQ-UHFFFAOYSA-N
XLogP1.28
TPSA126.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]acetate (CID 53326745) is ethyl 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]acetate is CCOC(=O)Cn1cc(Cn2nc(-c3ccccc3)c3c(N)ncnc32)nn1.
What is the InChIKey of ethyl 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]acetate?
The InChIKey is CNWQCHJLYBRJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8O2/c1-2-28-14(27)10-25-8-13(22-24-25)9-26-18-15(17(19)20-11-21-18)16(23-26)12-6-4-3-5-7-12/h3-8,11H,2,9-10H2,1H3,(H2,19,20,21).
What are the key properties of ethyl 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]acetate?
ethyl 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]acetate has a molecular weight of 378.40 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]acetate is sourced from PubChem (CID 53326745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).