2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-pyrimidin-5-yl-[1,3]oxazolo[4,5-b]pyridine

C17H18N6O — CID 46179718

IUPAC2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-pyrimidin-5-yl-[1,3]oxazolo[4,5-b]pyridine
SMILESc1ncc(-c2cnc3nc(N4CCN5CCC4CC5)oc3c2)cn1
InChIInChI=1S/C17H18N6O/c1-3-22-4-2-14(1)23(6-5-22)17-21-16-15(24-17)7-12(10-20-16)13-8-18-11-19-9-13/h7-11,14H,1-6H2
InChIKeyUHVCBLPINYVBIX-UHFFFAOYSA-N
MW322.37 g/mol
LogP1.96
Rot. Bonds2

About 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-pyrimidin-5-yl-[1,3]oxazolo[4,5-b]pyridine

2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-pyrimidin-5-yl-[1,3]oxazolo[4,5-b]pyridine (PubChem CID 46179718) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-pyrimidin-5-yl-[1,3]oxazolo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-pyrimidin-5-yl-[1,3]oxazolo[4,5-b]pyridine
PubChem CID46179718
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-pyrimidin-5-yl-[1,3]oxazolo[4,5-b]pyridine
SMILESc1ncc(-c2cnc3nc(N4CCN5CCC4CC5)oc3c2)cn1
InChIInChI=1S/C17H18N6O/c1-3-22-4-2-14(1)23(6-5-22)17-21-16-15(24-17)7-12(10-20-16)13-8-18-11-19-9-13/h7-11,14H,1-6H2
InChIKeyUHVCBLPINYVBIX-UHFFFAOYSA-N
XLogP1.96
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-pyrimidin-5-yl-[1,3]oxazolo[4,5-b]pyridine?
The IUPAC name of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-pyrimidin-5-yl-[1,3]oxazolo[4,5-b]pyridine (CID 46179718) is 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-pyrimidin-5-yl-[1,3]oxazolo[4,5-b]pyridine.
What is the SMILES notation for 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-pyrimidin-5-yl-[1,3]oxazolo[4,5-b]pyridine?
The canonical SMILES for 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-pyrimidin-5-yl-[1,3]oxazolo[4,5-b]pyridine is c1ncc(-c2cnc3nc(N4CCN5CCC4CC5)oc3c2)cn1.
What is the InChIKey of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-pyrimidin-5-yl-[1,3]oxazolo[4,5-b]pyridine?
The InChIKey is UHVCBLPINYVBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O/c1-3-22-4-2-14(1)23(6-5-22)17-21-16-15(24-17)7-12(10-20-16)13-8-18-11-19-9-13/h7-11,14H,1-6H2.
What are the key properties of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-pyrimidin-5-yl-[1,3]oxazolo[4,5-b]pyridine?
2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-pyrimidin-5-yl-[1,3]oxazolo[4,5-b]pyridine has a molecular weight of 322.37 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-pyrimidin-5-yl-[1,3]oxazolo[4,5-b]pyridine is sourced from PubChem (CID 46179718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).