3-(4-fluorophenyl)-8-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol

C22H27FN4O — CID 3228660

IUPAC3-(4-fluorophenyl)-8-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCc1cc(N2CCCC2)nc(N2C3CCC2CC(O)(c2ccc(F)cc2)C3)n1
InChIInChI=1S/C22H27FN4O/c1-15-12-20(26-10-2-3-11-26)25-21(24-15)27-18-8-9-19(27)14-22(28,13-18)16-4-6-17(23)7-5-16/h4-7,12,18-19,28H,2-3,8-11,13-14H2,1H3
InChIKeyGLAILRRRRZFJII-UHFFFAOYSA-N
MW382.48 g/mol
LogP3.54
Rot. Bonds3

About 3-(4-fluorophenyl)-8-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol

3-(4-fluorophenyl)-8-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 3228660) has the molecular formula C22H27FN4O and a molecular weight of 382.48 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-8-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(4-fluorophenyl)-8-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID3228660
Molecular FormulaC22H27FN4O
Molecular Weight382.48 g/mol
Exact Mass382.22
IUPAC Name3-(4-fluorophenyl)-8-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCc1cc(N2CCCC2)nc(N2C3CCC2CC(O)(c2ccc(F)cc2)C3)n1
InChIInChI=1S/C22H27FN4O/c1-15-12-20(26-10-2-3-11-26)25-21(24-15)27-18-8-9-19(27)14-22(28,13-18)16-4-6-17(23)7-5-16/h4-7,12,18-19,28H,2-3,8-11,13-14H2,1H3
InChIKeyGLAILRRRRZFJII-UHFFFAOYSA-N
XLogP3.54
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-8-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(4-fluorophenyl)-8-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol (CID 3228660) is 3-(4-fluorophenyl)-8-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(4-fluorophenyl)-8-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(4-fluorophenyl)-8-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol is Cc1cc(N2CCCC2)nc(N2C3CCC2CC(O)(c2ccc(F)cc2)C3)n1.
What is the InChIKey of 3-(4-fluorophenyl)-8-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is GLAILRRRRZFJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O/c1-15-12-20(26-10-2-3-11-26)25-21(24-15)27-18-8-9-19(27)14-22(28,13-18)16-4-6-17(23)7-5-16/h4-7,12,18-19,28H,2-3,8-11,13-14H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-8-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?
3-(4-fluorophenyl)-8-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 382.48 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-8-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 3228660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).