(1-fluoro-2-methylpropan-2-yl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C21H26F2N4O6S — CID 118711215

IUPAC(1-fluoro-2-methylpropan-2-yl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)OC(C)(C)CF)CC2)c1F
InChIInChI=1S/C21H26F2N4O6S/c1-13-15(5-6-16(26-13)34(4,29)30)32-19-17(23)18(24-12-25-19)31-14-7-9-27(10-8-14)20(28)33-21(2,3)11-22/h5-6,12,14H,7-11H2,1-4H3
InChIKeyTVSIXBJHCVIUCO-UHFFFAOYSA-N
MW500.52 g/mol
LogP3.24
Rot. Bonds7

About (1-fluoro-2-methylpropan-2-yl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate

(1-fluoro-2-methylpropan-2-yl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 118711215) has the molecular formula C21H26F2N4O6S and a molecular weight of 500.52 g/mol. Its IUPAC name is (1-fluoro-2-methylpropan-2-yl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Name(1-fluoro-2-methylpropan-2-yl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID118711215
Molecular FormulaC21H26F2N4O6S
Molecular Weight500.52 g/mol
Exact Mass500.15
IUPAC Name(1-fluoro-2-methylpropan-2-yl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)OC(C)(C)CF)CC2)c1F
InChIInChI=1S/C21H26F2N4O6S/c1-13-15(5-6-16(26-13)34(4,29)30)32-19-17(23)18(24-12-25-19)31-14-7-9-27(10-8-14)20(28)33-21(2,3)11-22/h5-6,12,14H,7-11H2,1-4H3
InChIKeyTVSIXBJHCVIUCO-UHFFFAOYSA-N
XLogP3.24
TPSA120.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (1-fluoro-2-methylpropan-2-yl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of (1-fluoro-2-methylpropan-2-yl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 118711215) is (1-fluoro-2-methylpropan-2-yl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for (1-fluoro-2-methylpropan-2-yl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for (1-fluoro-2-methylpropan-2-yl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)OC(C)(C)CF)CC2)c1F.
What is the InChIKey of (1-fluoro-2-methylpropan-2-yl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is TVSIXBJHCVIUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O6S/c1-13-15(5-6-16(26-13)34(4,29)30)32-19-17(23)18(24-12-25-19)31-14-7-9-27(10-8-14)20(28)33-21(2,3)11-22/h5-6,12,14H,7-11H2,1-4H3.
What are the key properties of (1-fluoro-2-methylpropan-2-yl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
(1-fluoro-2-methylpropan-2-yl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 500.52 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluoro-2-methylpropan-2-yl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 118711215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).