3-[(3R)-3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]-1-methylpyrazin-2-one

C16H21FN6O — CID 129476655

IUPAC3-[(3R)-3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]-1-methylpyrazin-2-one
SMILESCCc1ncnc(N[C@@H]2CCCN(c3nccn(C)c3=O)C2)c1F
InChIInChI=1S/C16H21FN6O/c1-3-12-13(17)14(20-10-19-12)21-11-5-4-7-23(9-11)15-16(24)22(2)8-6-18-15/h6,8,10-11H,3-5,7,9H2,1-2H3,(H,19,20,21)/t11-/m1/s1
InChIKeyYKLNJXGIPBJDRP-LLVKDONJSA-N
MW332.38 g/mol
LogP1.35
Rot. Bonds4

About 3-[(3R)-3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]-1-methylpyrazin-2-one

3-[(3R)-3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]-1-methylpyrazin-2-one (PubChem CID 129476655) has the molecular formula C16H21FN6O and a molecular weight of 332.38 g/mol. Its IUPAC name is 3-[(3R)-3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3-[(3R)-3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]-1-methylpyrazin-2-one
PubChem CID129476655
Molecular FormulaC16H21FN6O
Molecular Weight332.38 g/mol
Exact Mass332.18
IUPAC Name3-[(3R)-3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]-1-methylpyrazin-2-one
SMILESCCc1ncnc(N[C@@H]2CCCN(c3nccn(C)c3=O)C2)c1F
InChIInChI=1S/C16H21FN6O/c1-3-12-13(17)14(20-10-19-12)21-11-5-4-7-23(9-11)15-16(24)22(2)8-6-18-15/h6,8,10-11H,3-5,7,9H2,1-2H3,(H,19,20,21)/t11-/m1/s1
InChIKeyYKLNJXGIPBJDRP-LLVKDONJSA-N
XLogP1.35
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]-1-methylpyrazin-2-one?
The IUPAC name of 3-[(3R)-3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]-1-methylpyrazin-2-one (CID 129476655) is 3-[(3R)-3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]-1-methylpyrazin-2-one.
What is the SMILES notation for 3-[(3R)-3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]-1-methylpyrazin-2-one?
The canonical SMILES for 3-[(3R)-3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]-1-methylpyrazin-2-one is CCc1ncnc(N[C@@H]2CCCN(c3nccn(C)c3=O)C2)c1F.
What is the InChIKey of 3-[(3R)-3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]-1-methylpyrazin-2-one?
The InChIKey is YKLNJXGIPBJDRP-LLVKDONJSA-N. The full InChI is InChI=1S/C16H21FN6O/c1-3-12-13(17)14(20-10-19-12)21-11-5-4-7-23(9-11)15-16(24)22(2)8-6-18-15/h6,8,10-11H,3-5,7,9H2,1-2H3,(H,19,20,21)/t11-/m1/s1.
What are the key properties of 3-[(3R)-3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]-1-methylpyrazin-2-one?
3-[(3R)-3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]-1-methylpyrazin-2-one has a molecular weight of 332.38 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]-1-methylpyrazin-2-one is sourced from PubChem (CID 129476655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).