1-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone

C19H20N8O2 — CID 46195247

IUPAC1-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2nc(-c3ccc4oc(N)nc4c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C19H20N8O2/c1-10(28)26-6-4-12(5-7-26)27-18-15(17(20)22-9-23-18)16(25-27)11-2-3-14-13(8-11)24-19(21)29-14/h2-3,8-9,12H,4-7H2,1H3,(H2,21,24)(H2,20,22,23)
InChIKeyDTZILOVZAZAUIS-UHFFFAOYSA-N
MW392.42 g/mol
LogP1.98
Rot. Bonds2

About 1-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone

1-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone (PubChem CID 46195247) has the molecular formula C19H20N8O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is 1-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone
PubChem CID46195247
Molecular FormulaC19H20N8O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC Name1-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2nc(-c3ccc4oc(N)nc4c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C19H20N8O2/c1-10(28)26-6-4-12(5-7-26)27-18-15(17(20)22-9-23-18)16(25-27)11-2-3-14-13(8-11)24-19(21)29-14/h2-3,8-9,12H,4-7H2,1H3,(H2,21,24)(H2,20,22,23)
InChIKeyDTZILOVZAZAUIS-UHFFFAOYSA-N
XLogP1.98
TPSA141.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone (CID 46195247) is 1-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(n2nc(-c3ccc4oc(N)nc4c3)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone?
The InChIKey is DTZILOVZAZAUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8O2/c1-10(28)26-6-4-12(5-7-26)27-18-15(17(20)22-9-23-18)16(25-27)11-2-3-14-13(8-11)24-19(21)29-14/h2-3,8-9,12H,4-7H2,1H3,(H2,21,24)(H2,20,22,23).
What are the key properties of 1-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone?
1-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone has a molecular weight of 392.42 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 46195247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).