3-(5-ethylpyrimidin-2-yl)-1-[[4-(3-fluoro-4-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane

C23H23FN4O — CID 123804678

IUPAC3-(5-ethylpyrimidin-2-yl)-1-[[4-(3-fluoro-4-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane
SMILESCCc1cnc(N2CC3CC3(COc3ccc(-c4ccncc4F)cc3)C2)nc1
InChIInChI=1S/C23H23FN4O/c1-2-16-10-26-22(27-11-16)28-13-18-9-23(18,14-28)15-29-19-5-3-17(4-6-19)20-7-8-25-12-21(20)24/h3-8,10-12,18H,2,9,13-15H2,1H3
InChIKeySYBVPWYIVGANJR-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.15
Rot. Bonds6

About 3-(5-ethylpyrimidin-2-yl)-1-[[4-(3-fluoro-4-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane

3-(5-ethylpyrimidin-2-yl)-1-[[4-(3-fluoro-4-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 123804678) has the molecular formula C23H23FN4O and a molecular weight of 390.46 g/mol. Its IUPAC name is 3-(5-ethylpyrimidin-2-yl)-1-[[4-(3-fluoro-4-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-(5-ethylpyrimidin-2-yl)-1-[[4-(3-fluoro-4-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane
PubChem CID123804678
Molecular FormulaC23H23FN4O
Molecular Weight390.46 g/mol
Exact Mass390.19
IUPAC Name3-(5-ethylpyrimidin-2-yl)-1-[[4-(3-fluoro-4-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane
SMILESCCc1cnc(N2CC3CC3(COc3ccc(-c4ccncc4F)cc3)C2)nc1
InChIInChI=1S/C23H23FN4O/c1-2-16-10-26-22(27-11-16)28-13-18-9-23(18,14-28)15-29-19-5-3-17(4-6-19)20-7-8-25-12-21(20)24/h3-8,10-12,18H,2,9,13-15H2,1H3
InChIKeySYBVPWYIVGANJR-UHFFFAOYSA-N
XLogP4.15
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethylpyrimidin-2-yl)-1-[[4-(3-fluoro-4-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-(5-ethylpyrimidin-2-yl)-1-[[4-(3-fluoro-4-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane (CID 123804678) is 3-(5-ethylpyrimidin-2-yl)-1-[[4-(3-fluoro-4-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-(5-ethylpyrimidin-2-yl)-1-[[4-(3-fluoro-4-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-(5-ethylpyrimidin-2-yl)-1-[[4-(3-fluoro-4-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane is CCc1cnc(N2CC3CC3(COc3ccc(-c4ccncc4F)cc3)C2)nc1.
What is the InChIKey of 3-(5-ethylpyrimidin-2-yl)-1-[[4-(3-fluoro-4-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is SYBVPWYIVGANJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O/c1-2-16-10-26-22(27-11-16)28-13-18-9-23(18,14-28)15-29-19-5-3-17(4-6-19)20-7-8-25-12-21(20)24/h3-8,10-12,18H,2,9,13-15H2,1H3.
What are the key properties of 3-(5-ethylpyrimidin-2-yl)-1-[[4-(3-fluoro-4-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane?
3-(5-ethylpyrimidin-2-yl)-1-[[4-(3-fluoro-4-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 390.46 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethylpyrimidin-2-yl)-1-[[4-(3-fluoro-4-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 123804678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).