2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanol

C17H20N8O2 — CID 58514296

IUPAC2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanol
SMILESNc1ncc(-c2nc(N3CC4CCC(C3)O4)nc3c2cnn3CCO)cn1
InChIInChI=1S/C17H20N8O2/c18-16-19-5-10(6-20-16)14-13-7-21-25(3-4-26)15(13)23-17(22-14)24-8-11-1-2-12(9-24)27-11/h5-7,11-12,26H,1-4,8-9H2,(H2,18,19,20)
InChIKeyALFHPTHNPUKNOJ-UHFFFAOYSA-N
MW368.40 g/mol
LogP0.23
Rot. Bonds4

About 2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanol

2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanol (PubChem CID 58514296) has the molecular formula C17H20N8O2 and a molecular weight of 368.40 g/mol. Its IUPAC name is 2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanol
PubChem CID58514296
Molecular FormulaC17H20N8O2
Molecular Weight368.40 g/mol
Exact Mass368.17
IUPAC Name2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanol
SMILESNc1ncc(-c2nc(N3CC4CCC(C3)O4)nc3c2cnn3CCO)cn1
InChIInChI=1S/C17H20N8O2/c18-16-19-5-10(6-20-16)14-13-7-21-25(3-4-26)15(13)23-17(22-14)24-8-11-1-2-12(9-24)27-11/h5-7,11-12,26H,1-4,8-9H2,(H2,18,19,20)
InChIKeyALFHPTHNPUKNOJ-UHFFFAOYSA-N
XLogP0.23
TPSA128.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanol?
The IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanol (CID 58514296) is 2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanol.
What is the SMILES notation for 2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanol?
The canonical SMILES for 2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanol is Nc1ncc(-c2nc(N3CC4CCC(C3)O4)nc3c2cnn3CCO)cn1.
What is the InChIKey of 2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanol?
The InChIKey is ALFHPTHNPUKNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8O2/c18-16-19-5-10(6-20-16)14-13-7-21-25(3-4-26)15(13)23-17(22-14)24-8-11-1-2-12(9-24)27-11/h5-7,11-12,26H,1-4,8-9H2,(H2,18,19,20).
What are the key properties of 2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanol?
2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanol has a molecular weight of 368.40 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanol is sourced from PubChem (CID 58514296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).