1-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-3-pyridinyl]ethanone

C20H21FN6O2 — CID 24803590

IUPAC1-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-3-pyridinyl]ethanone
SMILESCC(=O)c1cncc(Nc2ncc(F)c(-c3cnc(C)n3C3CCOCC3)n2)c1
InChIInChI=1S/C20H21FN6O2/c1-12(28)14-7-15(9-22-8-14)25-20-24-10-17(21)19(26-20)18-11-23-13(2)27(18)16-3-5-29-6-4-16/h7-11,16H,3-6H2,1-2H3,(H,24,25,26)
InChIKeyOABIVMOLIVHUJE-UHFFFAOYSA-N
MW396.43 g/mol
LogP3.48
Rot. Bonds5

About 1-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-3-pyridinyl]ethanone

1-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-3-pyridinyl]ethanone (PubChem CID 24803590) has the molecular formula C20H21FN6O2 and a molecular weight of 396.43 g/mol. Its IUPAC name is 1-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-3-pyridinyl]ethanone
PubChem CID24803590
Molecular FormulaC20H21FN6O2
Molecular Weight396.43 g/mol
Exact Mass396.17
IUPAC Name1-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-3-pyridinyl]ethanone
SMILESCC(=O)c1cncc(Nc2ncc(F)c(-c3cnc(C)n3C3CCOCC3)n2)c1
InChIInChI=1S/C20H21FN6O2/c1-12(28)14-7-15(9-22-8-14)25-20-24-10-17(21)19(26-20)18-11-23-13(2)27(18)16-3-5-29-6-4-16/h7-11,16H,3-6H2,1-2H3,(H,24,25,26)
InChIKeyOABIVMOLIVHUJE-UHFFFAOYSA-N
XLogP3.48
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-3-pyridinyl]ethanone?
The IUPAC name of 1-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-3-pyridinyl]ethanone (CID 24803590) is 1-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-3-pyridinyl]ethanone?
The canonical SMILES for 1-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-3-pyridinyl]ethanone is CC(=O)c1cncc(Nc2ncc(F)c(-c3cnc(C)n3C3CCOCC3)n2)c1.
What is the InChIKey of 1-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-3-pyridinyl]ethanone?
The InChIKey is OABIVMOLIVHUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O2/c1-12(28)14-7-15(9-22-8-14)25-20-24-10-17(21)19(26-20)18-11-23-13(2)27(18)16-3-5-29-6-4-16/h7-11,16H,3-6H2,1-2H3,(H,24,25,26).
What are the key properties of 1-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-3-pyridinyl]ethanone?
1-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-3-pyridinyl]ethanone has a molecular weight of 396.43 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-3-pyridinyl]ethanone is sourced from PubChem (CID 24803590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).