1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-methylpiperidin-3-yl]piperidin-2-one

C15H22FN5O — CID 134504136

IUPAC1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-methylpiperidin-3-yl]piperidin-2-one
SMILESC[C@H]1CCN(c2ncnc(N)c2F)C[C@@H]1N1CCCCC1=O
InChIInChI=1S/C15H22FN5O/c1-10-5-7-20(15-13(16)14(17)18-9-19-15)8-11(10)21-6-3-2-4-12(21)22/h9-11H,2-8H2,1H3,(H2,17,18,19)/t10-,11-/m0/s1
InChIKeyMVJRTXCJDQKKCR-QWRGUYRKSA-N
MW307.37 g/mol
LogP1.43
Rot. Bonds2

About 1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-methylpiperidin-3-yl]piperidin-2-one

1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-methylpiperidin-3-yl]piperidin-2-one (PubChem CID 134504136) has the molecular formula C15H22FN5O and a molecular weight of 307.37 g/mol. Its IUPAC name is 1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-methylpiperidin-3-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-methylpiperidin-3-yl]piperidin-2-one
PubChem CID134504136
Molecular FormulaC15H22FN5O
Molecular Weight307.37 g/mol
Exact Mass307.18
IUPAC Name1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-methylpiperidin-3-yl]piperidin-2-one
SMILESC[C@H]1CCN(c2ncnc(N)c2F)C[C@@H]1N1CCCCC1=O
InChIInChI=1S/C15H22FN5O/c1-10-5-7-20(15-13(16)14(17)18-9-19-15)8-11(10)21-6-3-2-4-12(21)22/h9-11H,2-8H2,1H3,(H2,17,18,19)/t10-,11-/m0/s1
InChIKeyMVJRTXCJDQKKCR-QWRGUYRKSA-N
XLogP1.43
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-methylpiperidin-3-yl]piperidin-2-one?
The IUPAC name of 1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-methylpiperidin-3-yl]piperidin-2-one (CID 134504136) is 1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-methylpiperidin-3-yl]piperidin-2-one.
What is the SMILES notation for 1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-methylpiperidin-3-yl]piperidin-2-one?
The canonical SMILES for 1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-methylpiperidin-3-yl]piperidin-2-one is C[C@H]1CCN(c2ncnc(N)c2F)C[C@@H]1N1CCCCC1=O.
What is the InChIKey of 1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-methylpiperidin-3-yl]piperidin-2-one?
The InChIKey is MVJRTXCJDQKKCR-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H22FN5O/c1-10-5-7-20(15-13(16)14(17)18-9-19-15)8-11(10)21-6-3-2-4-12(21)22/h9-11H,2-8H2,1H3,(H2,17,18,19)/t10-,11-/m0/s1.
What are the key properties of 1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-methylpiperidin-3-yl]piperidin-2-one?
1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-methylpiperidin-3-yl]piperidin-2-one has a molecular weight of 307.37 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-methylpiperidin-3-yl]piperidin-2-one is sourced from PubChem (CID 134504136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).