1-[3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxyphenyl]ethanone

C22H20F2N4O2 — CID 123232433

IUPAC1-[3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxyphenyl]ethanone
SMILESCC(=O)c1ccc(O)c(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1
InChIInChI=1S/C22H20F2N4O2/c1-13(29)14-4-5-19(30)17(7-14)15-10-26-21(27-11-15)28-12-22(8-16(23)9-22)20-18(24)3-2-6-25-20/h2-7,10-11,16,30H,8-9,12H2,1H3,(H,26,27,28)
InChIKeyCHRPYCBFOVZDGJ-UHFFFAOYSA-N
MW410.42 g/mol
LogP4.07
Rot. Bonds6

About 1-[3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxyphenyl]ethanone

1-[3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxyphenyl]ethanone (PubChem CID 123232433) has the molecular formula C22H20F2N4O2 and a molecular weight of 410.42 g/mol. Its IUPAC name is 1-[3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxyphenyl]ethanone
PubChem CID123232433
Molecular FormulaC22H20F2N4O2
Molecular Weight410.42 g/mol
Exact Mass410.16
IUPAC Name1-[3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxyphenyl]ethanone
SMILESCC(=O)c1ccc(O)c(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1
InChIInChI=1S/C22H20F2N4O2/c1-13(29)14-4-5-19(30)17(7-14)15-10-26-21(27-11-15)28-12-22(8-16(23)9-22)20-18(24)3-2-6-25-20/h2-7,10-11,16,30H,8-9,12H2,1H3,(H,26,27,28)
InChIKeyCHRPYCBFOVZDGJ-UHFFFAOYSA-N
XLogP4.07
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxyphenyl]ethanone?
The IUPAC name of 1-[3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxyphenyl]ethanone (CID 123232433) is 1-[3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxyphenyl]ethanone?
The canonical SMILES for 1-[3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxyphenyl]ethanone is CC(=O)c1ccc(O)c(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1.
What is the InChIKey of 1-[3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxyphenyl]ethanone?
The InChIKey is CHRPYCBFOVZDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O2/c1-13(29)14-4-5-19(30)17(7-14)15-10-26-21(27-11-15)28-12-22(8-16(23)9-22)20-18(24)3-2-6-25-20/h2-7,10-11,16,30H,8-9,12H2,1H3,(H,26,27,28).
What are the key properties of 1-[3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxyphenyl]ethanone?
1-[3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxyphenyl]ethanone has a molecular weight of 410.42 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxyphenyl]ethanone is sourced from PubChem (CID 123232433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).