3-[6-chloro-1-(1,3-dimethoxypropan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane

C16H22ClN5O3 — CID 86629373

IUPAC3-[6-chloro-1-(1,3-dimethoxypropan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESCOCC(COC)n1ncc2c(N3CC4CCC(C3)O4)nc(Cl)nc21
InChIInChI=1S/C16H22ClN5O3/c1-23-8-10(9-24-2)22-15-13(5-18-22)14(19-16(17)20-15)21-6-11-3-4-12(7-21)25-11/h5,10-12H,3-4,6-9H2,1-2H3
InChIKeyROMWDOLPVWUJLE-UHFFFAOYSA-N
MW367.84 g/mol
LogP1.68
Rot. Bonds6

About 3-[6-chloro-1-(1,3-dimethoxypropan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane

3-[6-chloro-1-(1,3-dimethoxypropan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 86629373) has the molecular formula C16H22ClN5O3 and a molecular weight of 367.84 g/mol. Its IUPAC name is 3-[6-chloro-1-(1,3-dimethoxypropan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[6-chloro-1-(1,3-dimethoxypropan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID86629373
Molecular FormulaC16H22ClN5O3
Molecular Weight367.84 g/mol
Exact Mass367.14
IUPAC Name3-[6-chloro-1-(1,3-dimethoxypropan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESCOCC(COC)n1ncc2c(N3CC4CCC(C3)O4)nc(Cl)nc21
InChIInChI=1S/C16H22ClN5O3/c1-23-8-10(9-24-2)22-15-13(5-18-22)14(19-16(17)20-15)21-6-11-3-4-12(7-21)25-11/h5,10-12H,3-4,6-9H2,1-2H3
InChIKeyROMWDOLPVWUJLE-UHFFFAOYSA-N
XLogP1.68
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-1-(1,3-dimethoxypropan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[6-chloro-1-(1,3-dimethoxypropan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane (CID 86629373) is 3-[6-chloro-1-(1,3-dimethoxypropan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[6-chloro-1-(1,3-dimethoxypropan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[6-chloro-1-(1,3-dimethoxypropan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane is COCC(COC)n1ncc2c(N3CC4CCC(C3)O4)nc(Cl)nc21.
What is the InChIKey of 3-[6-chloro-1-(1,3-dimethoxypropan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is ROMWDOLPVWUJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O3/c1-23-8-10(9-24-2)22-15-13(5-18-22)14(19-16(17)20-15)21-6-11-3-4-12(7-21)25-11/h5,10-12H,3-4,6-9H2,1-2H3.
What are the key properties of 3-[6-chloro-1-(1,3-dimethoxypropan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
3-[6-chloro-1-(1,3-dimethoxypropan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 367.84 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-1-(1,3-dimethoxypropan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 86629373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).