1-[(3S,4S)-4-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-3-hydroxypiperidin-1-yl]-2-methoxyethanone

C13H19FN4O4 — CID 164638359

IUPAC1-[(3S,4S)-4-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-3-hydroxypiperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@H](Nc2ncc(F)c(OC)n2)[C@@H](O)C1
InChIInChI=1S/C13H19FN4O4/c1-21-7-11(20)18-4-3-9(10(19)6-18)16-13-15-5-8(14)12(17-13)22-2/h5,9-10,19H,3-4,6-7H2,1-2H3,(H,15,16,17)/t9-,10-/m0/s1
InChIKeyRKRHUQKNIQCWMN-UWVGGRQHSA-N
MW314.32 g/mol
LogP-0.36
Rot. Bonds5

About 1-[(3S,4S)-4-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-3-hydroxypiperidin-1-yl]-2-methoxyethanone

1-[(3S,4S)-4-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-3-hydroxypiperidin-1-yl]-2-methoxyethanone (PubChem CID 164638359) has the molecular formula C13H19FN4O4 and a molecular weight of 314.32 g/mol. Its IUPAC name is 1-[(3S,4S)-4-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-3-hydroxypiperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(3S,4S)-4-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-3-hydroxypiperidin-1-yl]-2-methoxyethanone
PubChem CID164638359
Molecular FormulaC13H19FN4O4
Molecular Weight314.32 g/mol
Exact Mass314.14
IUPAC Name1-[(3S,4S)-4-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-3-hydroxypiperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@H](Nc2ncc(F)c(OC)n2)[C@@H](O)C1
InChIInChI=1S/C13H19FN4O4/c1-21-7-11(20)18-4-3-9(10(19)6-18)16-13-15-5-8(14)12(17-13)22-2/h5,9-10,19H,3-4,6-7H2,1-2H3,(H,15,16,17)/t9-,10-/m0/s1
InChIKeyRKRHUQKNIQCWMN-UWVGGRQHSA-N
XLogP-0.36
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(3S,4S)-4-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-3-hydroxypiperidin-1-yl]-2-methoxyethanone 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 1-[(3S,4S)-4-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-3-hydroxypiperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[(3S,4S)-4-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-3-hydroxypiperidin-1-yl]-2-methoxyethanone (CID 164638359) is 1-[(3S,4S)-4-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-3-hydroxypiperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(3S,4S)-4-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-3-hydroxypiperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(3S,4S)-4-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-3-hydroxypiperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CC[C@H](Nc2ncc(F)c(OC)n2)[C@@H](O)C1.
What is the InChIKey of 1-[(3S,4S)-4-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-3-hydroxypiperidin-1-yl]-2-methoxyethanone?
The InChIKey is RKRHUQKNIQCWMN-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H19FN4O4/c1-21-7-11(20)18-4-3-9(10(19)6-18)16-13-15-5-8(14)12(17-13)22-2/h5,9-10,19H,3-4,6-7H2,1-2H3,(H,15,16,17)/t9-,10-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-3-hydroxypiperidin-1-yl]-2-methoxyethanone?
1-[(3S,4S)-4-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-3-hydroxypiperidin-1-yl]-2-methoxyethanone has a molecular weight of 314.32 g/mol, XLogP of -0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-3-hydroxypiperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 164638359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).