1-[(3R,4R)-3-amino-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-4-yl]ethanone

C11H16FN5O — CID 118133829

IUPAC1-[(3R,4R)-3-amino-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-4-yl]ethanone
SMILESCC(=O)[C@@H]1CCN(c2ncnc(N)c2F)C[C@@H]1N
InChIInChI=1S/C11H16FN5O/c1-6(18)7-2-3-17(4-8(7)13)11-9(12)10(14)15-5-16-11/h5,7-8H,2-4,13H2,1H3,(H2,14,15,16)/t7-,8-/m0/s1
InChIKeySJQOIXYYJJKJOT-YUMQZZPRSA-N
MW253.28 g/mol
LogP-0.06
Rot. Bonds2

About 1-[(3R,4R)-3-amino-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-4-yl]ethanone

1-[(3R,4R)-3-amino-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-4-yl]ethanone (PubChem CID 118133829) has the molecular formula C11H16FN5O and a molecular weight of 253.28 g/mol. Its IUPAC name is 1-[(3R,4R)-3-amino-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-amino-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-4-yl]ethanone
PubChem CID118133829
Molecular FormulaC11H16FN5O
Molecular Weight253.28 g/mol
Exact Mass253.13
IUPAC Name1-[(3R,4R)-3-amino-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-4-yl]ethanone
SMILESCC(=O)[C@@H]1CCN(c2ncnc(N)c2F)C[C@@H]1N
InChIInChI=1S/C11H16FN5O/c1-6(18)7-2-3-17(4-8(7)13)11-9(12)10(14)15-5-16-11/h5,7-8H,2-4,13H2,1H3,(H2,14,15,16)/t7-,8-/m0/s1
InChIKeySJQOIXYYJJKJOT-YUMQZZPRSA-N
XLogP-0.06
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-amino-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-4-yl]ethanone?
The IUPAC name of 1-[(3R,4R)-3-amino-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-4-yl]ethanone (CID 118133829) is 1-[(3R,4R)-3-amino-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-4-yl]ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-amino-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-4-yl]ethanone?
The canonical SMILES for 1-[(3R,4R)-3-amino-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-4-yl]ethanone is CC(=O)[C@@H]1CCN(c2ncnc(N)c2F)C[C@@H]1N.
What is the InChIKey of 1-[(3R,4R)-3-amino-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-4-yl]ethanone?
The InChIKey is SJQOIXYYJJKJOT-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H16FN5O/c1-6(18)7-2-3-17(4-8(7)13)11-9(12)10(14)15-5-16-11/h5,7-8H,2-4,13H2,1H3,(H2,14,15,16)/t7-,8-/m0/s1.
What are the key properties of 1-[(3R,4R)-3-amino-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-4-yl]ethanone?
1-[(3R,4R)-3-amino-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-4-yl]ethanone has a molecular weight of 253.28 g/mol, XLogP of -0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-amino-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-4-yl]ethanone is sourced from PubChem (CID 118133829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).