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

C18H22N8O2 — CID 58514288

IUPAC2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol
SMILESCC(CO)n1ncc2c(-c3cnc(N)nc3)nc(N3CC4CCC(C3)O4)nc21
InChIInChI=1S/C18H22N8O2/c1-10(9-27)26-16-14(6-22-26)15(11-4-20-17(19)21-5-11)23-18(24-16)25-7-12-2-3-13(8-25)28-12/h4-6,10,12-13,27H,2-3,7-9H2,1H3,(H2,19,20,21)
InChIKeyXKOYSDCYKBFGIY-UHFFFAOYSA-N
MW382.43 g/mol
LogP0.79
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]propan-1-ol

2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol (PubChem CID 58514288) has the molecular formula C18H22N8O2 and a molecular weight of 382.43 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]propan-1-ol.

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]propan-1-ol
PubChem CID58514288
Molecular FormulaC18H22N8O2
Molecular Weight382.43 g/mol
Exact Mass382.19
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]propan-1-ol
SMILESCC(CO)n1ncc2c(-c3cnc(N)nc3)nc(N3CC4CCC(C3)O4)nc21
InChIInChI=1S/C18H22N8O2/c1-10(9-27)26-16-14(6-22-26)15(11-4-20-17(19)21-5-11)23-18(24-16)25-7-12-2-3-13(8-25)28-12/h4-6,10,12-13,27H,2-3,7-9H2,1H3,(H2,19,20,21)
InChIKeyXKOYSDCYKBFGIY-UHFFFAOYSA-N
XLogP0.79
TPSA128.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]propan-1-ol?
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]propan-1-ol (CID 58514288) 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]propan-1-ol.
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]propan-1-ol?
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]propan-1-ol is CC(CO)n1ncc2c(-c3cnc(N)nc3)nc(N3CC4CCC(C3)O4)nc21.
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]propan-1-ol?
The InChIKey is XKOYSDCYKBFGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O2/c1-10(9-27)26-16-14(6-22-26)15(11-4-20-17(19)21-5-11)23-18(24-16)25-7-12-2-3-13(8-25)28-12/h4-6,10,12-13,27H,2-3,7-9H2,1H3,(H2,19,20,21).
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]propan-1-ol?
2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol has a molecular weight of 382.43 g/mol, XLogP of 0.79, 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]propan-1-ol is sourced from PubChem (CID 58514288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).