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

C21H27FN4O6S — CID 86709924

IUPACtert-butyl 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)C)CC2)c1F
InChIInChI=1S/C21H27FN4O6S/c1-13-15(6-7-16(25-13)33(5,28)29)31-19-17(22)18(23-12-24-19)30-14-8-10-26(11-9-14)20(27)32-21(2,3)4/h6-7,12,14H,8-11H2,1-5H3
InChIKeyHYPHBLWZNULUJZ-UHFFFAOYSA-N
MW482.53 g/mol
LogP3.29
Rot. Bonds5

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

tert-butyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 86709924) has the molecular formula C21H27FN4O6S and a molecular weight of 482.53 g/mol. Its IUPAC name is tert-butyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID86709924
Molecular FormulaC21H27FN4O6S
Molecular Weight482.53 g/mol
Exact Mass482.16
IUPAC Nametert-butyl 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)C)CC2)c1F
InChIInChI=1S/C21H27FN4O6S/c1-13-15(6-7-16(25-13)33(5,28)29)31-19-17(22)18(23-12-24-19)30-14-8-10-26(11-9-14)20(27)32-21(2,3)4/h6-7,12,14H,8-11H2,1-5H3
InChIKeyHYPHBLWZNULUJZ-UHFFFAOYSA-N
XLogP3.29
TPSA120.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 86709924) is tert-butyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 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)C)CC2)c1F.
What is the InChIKey of tert-butyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is HYPHBLWZNULUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O6S/c1-13-15(6-7-16(25-13)33(5,28)29)31-19-17(22)18(23-12-24-19)30-14-8-10-26(11-9-14)20(27)32-21(2,3)4/h6-7,12,14H,8-11H2,1-5H3.
What are the key properties of tert-butyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 482.53 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 86709924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).