2-[(3S)-4-[(2S)-2-ethylpiperidin-4-yl]-3-methoxypiperidin-1-yl]-5-fluoropyrimidine

C17H27FN4O — CID 170004934

IUPAC2-[(3S)-4-[(2S)-2-ethylpiperidin-4-yl]-3-methoxypiperidin-1-yl]-5-fluoropyrimidine
SMILESCC[C@H]1CC(C2CCN(c3ncc(F)cn3)C[C@H]2OC)CCN1
InChIInChI=1S/C17H27FN4O/c1-3-14-8-12(4-6-19-14)15-5-7-22(11-16(15)23-2)17-20-9-13(18)10-21-17/h9-10,12,14-16,19H,3-8,11H2,1-2H3/t12?,14-,15?,16+/m0/s1
InChIKeyYXFRWNWJLWAYDF-OMFOHFGMSA-N
MW322.43 g/mol
LogP2.24
Rot. Bonds4

About 2-[(3S)-4-[(2S)-2-ethylpiperidin-4-yl]-3-methoxypiperidin-1-yl]-5-fluoropyrimidine

2-[(3S)-4-[(2S)-2-ethylpiperidin-4-yl]-3-methoxypiperidin-1-yl]-5-fluoropyrimidine (PubChem CID 170004934) has the molecular formula C17H27FN4O and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-[(3S)-4-[(2S)-2-ethylpiperidin-4-yl]-3-methoxypiperidin-1-yl]-5-fluoropyrimidine.

Molecular Properties

Compound Name2-[(3S)-4-[(2S)-2-ethylpiperidin-4-yl]-3-methoxypiperidin-1-yl]-5-fluoropyrimidine
PubChem CID170004934
Molecular FormulaC17H27FN4O
Molecular Weight322.43 g/mol
Exact Mass322.22
IUPAC Name2-[(3S)-4-[(2S)-2-ethylpiperidin-4-yl]-3-methoxypiperidin-1-yl]-5-fluoropyrimidine
SMILESCC[C@H]1CC(C2CCN(c3ncc(F)cn3)C[C@H]2OC)CCN1
InChIInChI=1S/C17H27FN4O/c1-3-14-8-12(4-6-19-14)15-5-7-22(11-16(15)23-2)17-20-9-13(18)10-21-17/h9-10,12,14-16,19H,3-8,11H2,1-2H3/t12?,14-,15?,16+/m0/s1
InChIKeyYXFRWNWJLWAYDF-OMFOHFGMSA-N
XLogP2.24
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3S)-4-[(2S)-2-ethylpiperidin-4-yl]-3-methoxypiperidin-1-yl]-5-fluoropyrimidine 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 2-[(3S)-4-[(2S)-2-ethylpiperidin-4-yl]-3-methoxypiperidin-1-yl]-5-fluoropyrimidine?
The IUPAC name of 2-[(3S)-4-[(2S)-2-ethylpiperidin-4-yl]-3-methoxypiperidin-1-yl]-5-fluoropyrimidine (CID 170004934) is 2-[(3S)-4-[(2S)-2-ethylpiperidin-4-yl]-3-methoxypiperidin-1-yl]-5-fluoropyrimidine.
What is the SMILES notation for 2-[(3S)-4-[(2S)-2-ethylpiperidin-4-yl]-3-methoxypiperidin-1-yl]-5-fluoropyrimidine?
The canonical SMILES for 2-[(3S)-4-[(2S)-2-ethylpiperidin-4-yl]-3-methoxypiperidin-1-yl]-5-fluoropyrimidine is CC[C@H]1CC(C2CCN(c3ncc(F)cn3)C[C@H]2OC)CCN1.
What is the InChIKey of 2-[(3S)-4-[(2S)-2-ethylpiperidin-4-yl]-3-methoxypiperidin-1-yl]-5-fluoropyrimidine?
The InChIKey is YXFRWNWJLWAYDF-OMFOHFGMSA-N. The full InChI is InChI=1S/C17H27FN4O/c1-3-14-8-12(4-6-19-14)15-5-7-22(11-16(15)23-2)17-20-9-13(18)10-21-17/h9-10,12,14-16,19H,3-8,11H2,1-2H3/t12?,14-,15?,16+/m0/s1.
What are the key properties of 2-[(3S)-4-[(2S)-2-ethylpiperidin-4-yl]-3-methoxypiperidin-1-yl]-5-fluoropyrimidine?
2-[(3S)-4-[(2S)-2-ethylpiperidin-4-yl]-3-methoxypiperidin-1-yl]-5-fluoropyrimidine has a molecular weight of 322.43 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-[(2S)-2-ethylpiperidin-4-yl]-3-methoxypiperidin-1-yl]-5-fluoropyrimidine is sourced from PubChem (CID 170004934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).