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

C18H22N8O2 — CID 90773163

IUPAC2-[4-(2-aminopyrimidin-5-yl)-6-(6-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(N3CC4COC(C4)C3)nc21
InChIInChI=1S/C18H22N8O2/c1-10(8-27)26-16-14(5-22-26)15(12-3-20-17(19)21-4-12)23-18(24-16)25-6-11-2-13(7-25)28-9-11/h3-5,10-11,13,27H,2,6-9H2,1H3,(H2,19,20,21)
InChIKeyUBYGSHKUKQLUSP-UHFFFAOYSA-N
MW382.43 g/mol
LogP0.64
Rot. Bonds4

About 2-[4-(2-aminopyrimidin-5-yl)-6-(6-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-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol (PubChem CID 90773163) 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-(6-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-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol
PubChem CID90773163
Molecular FormulaC18H22N8O2
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Name2-[4-(2-aminopyrimidin-5-yl)-6-(6-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(N3CC4COC(C4)C3)nc21
InChIInChI=1S/C18H22N8O2/c1-10(8-27)26-16-14(5-22-26)15(12-3-20-17(19)21-4-12)23-18(24-16)25-6-11-2-13(7-25)28-9-11/h3-5,10-11,13,27H,2,6-9H2,1H3,(H2,19,20,21)
InChIKeyUBYGSHKUKQLUSP-UHFFFAOYSA-N
XLogP0.64
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 ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

1-(6-(2-Aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl)piperidin-3-ol
CID 45486130
3-[[4-Amino-3-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carbonitrile
CID 145983289
3-[4-Amino-3-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonitrile
CID 145983552
4-[4-Amino-3-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonitrile
CID 145984569
4-[[4-Amino-3-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carbonitrile
CID 145983360
(2R,3R,4S,5R)-2-[4-amino-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 164623854
[(3S)-1-(1,3-dimethyl-6-pyridin-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanol
CID 95863204
(3R,4S)-1-[4-[[1-butan-2-yl-3-[(3R)-3-hydroxypyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-ol
CID 117802364
(3R,4S)-1-[4-[[1-butan-2-yl-3-(3-hydroxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-ol
CID 122509900
(3S,4R)-3-fluoro-1-[4-[[3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 122523463
1-[4-[[1-Butan-2-yl-3-(3-hydroxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-ol
CID 123735213
3-fluoro-1-[4-[[3-[(3R)-3-hydroxypyrrolidin-1-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 137364161

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-6-(6-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-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol (CID 90773163) is 2-[4-(2-aminopyrimidin-5-yl)-6-(6-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-(6-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-(6-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(N3CC4COC(C4)C3)nc21.
What is the InChIKey of 2-[4-(2-aminopyrimidin-5-yl)-6-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol?
The InChIKey is UBYGSHKUKQLUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O2/c1-10(8-27)26-16-14(5-22-26)15(12-3-20-17(19)21-4-12)23-18(24-16)25-6-11-2-13(7-25)28-9-11/h3-5,10-11,13,27H,2,6-9H2,1H3,(H2,19,20,21).
What are the key properties of 2-[4-(2-aminopyrimidin-5-yl)-6-(6-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-(6-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 0.64, 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-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol is sourced from PubChem (CID 90773163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).