[(1S,2S,4R)-2-ethyl-7-(6-ethyl-5-fluoropyrimidin-4-yl)-7-azabicyclo[2.2.1]heptan-2-yl]methanol

C15H22FN3O — CID 165421189

IUPAC[(1S,2S,4R)-2-ethyl-7-(6-ethyl-5-fluoropyrimidin-4-yl)-7-azabicyclo[2.2.1]heptan-2-yl]methanol
SMILESCCc1ncnc(N2[C@@H]3CC[C@H]2[C@@](CC)(CO)C3)c1F
InChIInChI=1S/C15H22FN3O/c1-3-11-13(16)14(18-9-17-11)19-10-5-6-12(19)15(4-2,7-10)8-20/h9-10,12,20H,3-8H2,1-2H3/t10-,12+,15-/m1/s1
InChIKeyGVPADWHYJXLYLE-IFUGULHKSA-N
MW279.36 g/mol
LogP2.31
Rot. Bonds4

About [(1S,2S,4R)-2-ethyl-7-(6-ethyl-5-fluoropyrimidin-4-yl)-7-azabicyclo[2.2.1]heptan-2-yl]methanol

[(1S,2S,4R)-2-ethyl-7-(6-ethyl-5-fluoropyrimidin-4-yl)-7-azabicyclo[2.2.1]heptan-2-yl]methanol (PubChem CID 165421189) has the molecular formula C15H22FN3O and a molecular weight of 279.36 g/mol. Its IUPAC name is [(1S,2S,4R)-2-ethyl-7-(6-ethyl-5-fluoropyrimidin-4-yl)-7-azabicyclo[2.2.1]heptan-2-yl]methanol.

Molecular Properties

Compound Name[(1S,2S,4R)-2-ethyl-7-(6-ethyl-5-fluoropyrimidin-4-yl)-7-azabicyclo[2.2.1]heptan-2-yl]methanol
PubChem CID165421189
Molecular FormulaC15H22FN3O
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name[(1S,2S,4R)-2-ethyl-7-(6-ethyl-5-fluoropyrimidin-4-yl)-7-azabicyclo[2.2.1]heptan-2-yl]methanol
SMILESCCc1ncnc(N2[C@@H]3CC[C@H]2[C@@](CC)(CO)C3)c1F
InChIInChI=1S/C15H22FN3O/c1-3-11-13(16)14(18-9-17-11)19-10-5-6-12(19)15(4-2,7-10)8-20/h9-10,12,20H,3-8H2,1-2H3/t10-,12+,15-/m1/s1
InChIKeyGVPADWHYJXLYLE-IFUGULHKSA-N
XLogP2.31
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,2S,4R)-2-ethyl-7-(6-ethyl-5-fluoropyrimidin-4-yl)-7-azabicyclo[2.2.1]heptan-2-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-2-ethyl-7-(6-ethyl-5-fluoropyrimidin-4-yl)-7-azabicyclo[2.2.1]heptan-2-yl]methanol?
The IUPAC name of [(1S,2S,4R)-2-ethyl-7-(6-ethyl-5-fluoropyrimidin-4-yl)-7-azabicyclo[2.2.1]heptan-2-yl]methanol (CID 165421189) is [(1S,2S,4R)-2-ethyl-7-(6-ethyl-5-fluoropyrimidin-4-yl)-7-azabicyclo[2.2.1]heptan-2-yl]methanol.
What is the SMILES notation for [(1S,2S,4R)-2-ethyl-7-(6-ethyl-5-fluoropyrimidin-4-yl)-7-azabicyclo[2.2.1]heptan-2-yl]methanol?
The canonical SMILES for [(1S,2S,4R)-2-ethyl-7-(6-ethyl-5-fluoropyrimidin-4-yl)-7-azabicyclo[2.2.1]heptan-2-yl]methanol is CCc1ncnc(N2[C@@H]3CC[C@H]2[C@@](CC)(CO)C3)c1F.
What is the InChIKey of [(1S,2S,4R)-2-ethyl-7-(6-ethyl-5-fluoropyrimidin-4-yl)-7-azabicyclo[2.2.1]heptan-2-yl]methanol?
The InChIKey is GVPADWHYJXLYLE-IFUGULHKSA-N. The full InChI is InChI=1S/C15H22FN3O/c1-3-11-13(16)14(18-9-17-11)19-10-5-6-12(19)15(4-2,7-10)8-20/h9-10,12,20H,3-8H2,1-2H3/t10-,12+,15-/m1/s1.
What are the key properties of [(1S,2S,4R)-2-ethyl-7-(6-ethyl-5-fluoropyrimidin-4-yl)-7-azabicyclo[2.2.1]heptan-2-yl]methanol?
[(1S,2S,4R)-2-ethyl-7-(6-ethyl-5-fluoropyrimidin-4-yl)-7-azabicyclo[2.2.1]heptan-2-yl]methanol has a molecular weight of 279.36 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-2-ethyl-7-(6-ethyl-5-fluoropyrimidin-4-yl)-7-azabicyclo[2.2.1]heptan-2-yl]methanol is sourced from PubChem (CID 165421189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).