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

C20H24N8O2 — CID 90993056

IUPAC5-[6-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2nc(N3CC4COC(C4)C3)nc3c2cnn3C2CCOCC2)cn1
InChIInChI=1S/C20H24N8O2/c21-19-22-6-13(7-23-19)17-16-8-24-28(14-1-3-29-4-2-14)18(16)26-20(25-17)27-9-12-5-15(10-27)30-11-12/h6-8,12,14-15H,1-5,9-11H2,(H2,21,22,23)
InChIKeyDFEJVSJSRQLVQE-UHFFFAOYSA-N
MW408.47 g/mol
LogP1.44
Rot. Bonds3

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

5-[6-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 90993056) has the molecular formula C20H24N8O2 and a molecular weight of 408.47 g/mol. Its IUPAC name is 5-[6-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[6-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine
PubChem CID90993056
Molecular FormulaC20H24N8O2
Molecular Weight408.47 g/mol
Exact Mass408.20
IUPAC Name5-[6-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2nc(N3CC4COC(C4)C3)nc3c2cnn3C2CCOCC2)cn1
InChIInChI=1S/C20H24N8O2/c21-19-22-6-13(7-23-19)17-16-8-24-28(14-1-3-29-4-2-14)18(16)26-20(25-17)27-9-12-5-15(10-27)30-11-12/h6-8,12,14-15H,1-5,9-11H2,(H2,21,22,23)
InChIKeyDFEJVSJSRQLVQE-UHFFFAOYSA-N
XLogP1.44
TPSA117.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(1-(pyridin-3-ylmethyl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-methylurea
CID 25262174
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
2-[1-[(2-Fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-amine
CID 9888968
1-(2-Fluorobenzyl)-3-[5-(8-oxa-3-azabicyclo[3.2.1]oct-3-yl)-2-pyrimidinyl]-1H-pyrazolo[3,4-b]pyridine
CID 21983537
1-[4-[4-(8-Oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea
CID 25261387
1-[4-[1-(2-Fluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea
CID 57424522
3-(6-methylpyrimidin-4-yl)-N-[8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-6-oxa-3-azabicyclo[3.2.1]octan-8-amine
CID 60194451
1-[4-[1-(2,2-Difluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea
CID 66588939
4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(1-(2,2,2-trifluoroethyl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)aniline
CID 66589022

Frequently Asked Questions

What is the IUPAC name of 5-[6-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-[6-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine (CID 90993056) is 5-[6-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[6-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[6-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine is Nc1ncc(-c2nc(N3CC4COC(C4)C3)nc3c2cnn3C2CCOCC2)cn1.
What is the InChIKey of 5-[6-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine?
The InChIKey is DFEJVSJSRQLVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O2/c21-19-22-6-13(7-23-19)17-16-8-24-28(14-1-3-29-4-2-14)18(16)26-20(25-17)27-9-12-5-15(10-27)30-11-12/h6-8,12,14-15H,1-5,9-11H2,(H2,21,22,23).
What are the key properties of 5-[6-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine?
5-[6-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 408.47 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 90993056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).