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

C21H24FN5O6S — CID 118711214

IUPAC2-cyanopropan-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)C#N)CC2)c1F
InChIInChI=1S/C21H24FN5O6S/c1-13-15(5-6-16(26-13)34(4,29)30)32-19-17(22)18(24-12-25-19)31-14-7-9-27(10-8-14)20(28)33-21(2,3)11-23/h5-6,12,14H,7-10H2,1-4H3
InChIKeyJYTQGMVVDLNMCV-UHFFFAOYSA-N
MW493.52 g/mol
LogP2.80
Rot. Bonds6

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

2-cyanopropan-2-yl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 118711214) has the molecular formula C21H24FN5O6S and a molecular weight of 493.52 g/mol. Its IUPAC name is 2-cyanopropan-2-yl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Name2-cyanopropan-2-yl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID118711214
Molecular FormulaC21H24FN5O6S
Molecular Weight493.52 g/mol
Exact Mass493.14
IUPAC Name2-cyanopropan-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)C#N)CC2)c1F
InChIInChI=1S/C21H24FN5O6S/c1-13-15(5-6-16(26-13)34(4,29)30)32-19-17(22)18(24-12-25-19)31-14-7-9-27(10-8-14)20(28)33-21(2,3)11-23/h5-6,12,14H,7-10H2,1-4H3
InChIKeyJYTQGMVVDLNMCV-UHFFFAOYSA-N
XLogP2.80
TPSA144.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-cyanopropan-2-yl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of 2-cyanopropan-2-yl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 118711214) is 2-cyanopropan-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 2-cyanopropan-2-yl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for 2-cyanopropan-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)C#N)CC2)c1F.
What is the InChIKey of 2-cyanopropan-2-yl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is JYTQGMVVDLNMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O6S/c1-13-15(5-6-16(26-13)34(4,29)30)32-19-17(22)18(24-12-25-19)31-14-7-9-27(10-8-14)20(28)33-21(2,3)11-23/h5-6,12,14H,7-10H2,1-4H3.
What are the key properties of 2-cyanopropan-2-yl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
2-cyanopropan-2-yl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 493.52 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanopropan-2-yl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 118711214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).