[(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone

C23H22BrN5O2 — CID 118876833

IUPAC[(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
SMILESCc1cnc(C(=O)N2C[C@@H]3CC[C@H]2[C@H](Oc2ccc(Br)cn2)C3)c(-c2ncccn2)c1
InChIInChI=1S/C23H22BrN5O2/c1-14-9-17(22-25-7-2-8-26-22)21(28-11-14)23(30)29-13-15-3-5-18(29)19(10-15)31-20-6-4-16(24)12-27-20/h2,4,6-9,11-12,15,18-19H,3,5,10,13H2,1H3/t15-,18+,19-/m1/s1
InChIKeyPCQKQKASLCQFRF-AYOQOUSVSA-N
MW480.37 g/mol
LogP4.08
Rot. Bonds4

About [(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone

[(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone (PubChem CID 118876833) has the molecular formula C23H22BrN5O2 and a molecular weight of 480.37 g/mol. Its IUPAC name is [(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
PubChem CID118876833
Molecular FormulaC23H22BrN5O2
Molecular Weight480.37 g/mol
Exact Mass479.10
IUPAC Name[(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
SMILESCc1cnc(C(=O)N2C[C@@H]3CC[C@H]2[C@H](Oc2ccc(Br)cn2)C3)c(-c2ncccn2)c1
InChIInChI=1S/C23H22BrN5O2/c1-14-9-17(22-25-7-2-8-26-22)21(28-11-14)23(30)29-13-15-3-5-18(29)19(10-15)31-20-6-4-16(24)12-27-20/h2,4,6-9,11-12,15,18-19H,3,5,10,13H2,1H3/t15-,18+,19-/m1/s1
InChIKeyPCQKQKASLCQFRF-AYOQOUSVSA-N
XLogP4.08
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The IUPAC name of [(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone (CID 118876833) is [(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.
What is the SMILES notation for [(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The canonical SMILES for [(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is Cc1cnc(C(=O)N2C[C@@H]3CC[C@H]2[C@H](Oc2ccc(Br)cn2)C3)c(-c2ncccn2)c1.
What is the InChIKey of [(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The InChIKey is PCQKQKASLCQFRF-AYOQOUSVSA-N. The full InChI is InChI=1S/C23H22BrN5O2/c1-14-9-17(22-25-7-2-8-26-22)21(28-11-14)23(30)29-13-15-3-5-18(29)19(10-15)31-20-6-4-16(24)12-27-20/h2,4,6-9,11-12,15,18-19H,3,5,10,13H2,1H3/t15-,18+,19-/m1/s1.
What are the key properties of [(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
[(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone has a molecular weight of 480.37 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is sourced from PubChem (CID 118876833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).