1-[2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxyphenyl]ethanone

C21H21FN6O3 — CID 59744044

IUPAC1-[2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxyphenyl]ethanone
SMILESCC(=O)c1ccccc1Oc1cc(N2CCC(Oc3ncc(F)c(N)n3)CC2)ncn1
InChIInChI=1S/C21H21FN6O3/c1-13(29)15-4-2-3-5-17(15)31-19-10-18(25-12-26-19)28-8-6-14(7-9-28)30-21-24-11-16(22)20(23)27-21/h2-5,10-12,14H,6-9H2,1H3,(H2,23,24,27)
InChIKeyVRBUMEQEDFORPF-UHFFFAOYSA-N
MW424.44 g/mol
LogP3.03
Rot. Bonds6

About 1-[2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxyphenyl]ethanone

1-[2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxyphenyl]ethanone (PubChem CID 59744044) has the molecular formula C21H21FN6O3 and a molecular weight of 424.44 g/mol. Its IUPAC name is 1-[2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxyphenyl]ethanone.

Molecular Properties

Compound Name1-[2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxyphenyl]ethanone
PubChem CID59744044
Molecular FormulaC21H21FN6O3
Molecular Weight424.44 g/mol
Exact Mass424.17
IUPAC Name1-[2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxyphenyl]ethanone
SMILESCC(=O)c1ccccc1Oc1cc(N2CCC(Oc3ncc(F)c(N)n3)CC2)ncn1
InChIInChI=1S/C21H21FN6O3/c1-13(29)15-4-2-3-5-17(15)31-19-10-18(25-12-26-19)28-8-6-14(7-9-28)30-21-24-11-16(22)20(23)27-21/h2-5,10-12,14H,6-9H2,1H3,(H2,23,24,27)
InChIKeyVRBUMEQEDFORPF-UHFFFAOYSA-N
XLogP3.03
TPSA116.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxyphenyl]ethanone?
The IUPAC name of 1-[2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxyphenyl]ethanone (CID 59744044) is 1-[2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxyphenyl]ethanone.
What is the SMILES notation for 1-[2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxyphenyl]ethanone?
The canonical SMILES for 1-[2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxyphenyl]ethanone is CC(=O)c1ccccc1Oc1cc(N2CCC(Oc3ncc(F)c(N)n3)CC2)ncn1.
What is the InChIKey of 1-[2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxyphenyl]ethanone?
The InChIKey is VRBUMEQEDFORPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O3/c1-13(29)15-4-2-3-5-17(15)31-19-10-18(25-12-26-19)28-8-6-14(7-9-28)30-21-24-11-16(22)20(23)27-21/h2-5,10-12,14H,6-9H2,1H3,(H2,23,24,27).
What are the key properties of 1-[2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxyphenyl]ethanone?
1-[2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxyphenyl]ethanone has a molecular weight of 424.44 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxyphenyl]ethanone is sourced from PubChem (CID 59744044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).