[4-[6-[[6-(2-fluoroethyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate

C22H29FN4O5 — CID 68534347

IUPAC[4-[6-[[6-(2-fluoroethyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate
SMILESCc1nc(CCF)ccc1Oc1ncnc(OC2CCN(OC(=O)OC(C)C)CC2)c1C
InChIInChI=1S/C22H29FN4O5/c1-14(2)29-22(28)32-27-11-8-18(9-12-27)30-20-15(3)21(25-13-24-20)31-19-6-5-17(7-10-23)26-16(19)4/h5-6,13-14,18H,7-12H2,1-4H3
InChIKeyIIBZKYZRAJNZLH-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.11
Rot. Bonds8

About [4-[6-[[6-(2-fluoroethyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate

[4-[6-[[6-(2-fluoroethyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate (PubChem CID 68534347) has the molecular formula C22H29FN4O5 and a molecular weight of 448.50 g/mol. Its IUPAC name is [4-[6-[[6-(2-fluoroethyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate.

Molecular Properties

Compound Name[4-[6-[[6-(2-fluoroethyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate
PubChem CID68534347
Molecular FormulaC22H29FN4O5
Molecular Weight448.50 g/mol
Exact Mass448.21
IUPAC Name[4-[6-[[6-(2-fluoroethyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate
SMILESCc1nc(CCF)ccc1Oc1ncnc(OC2CCN(OC(=O)OC(C)C)CC2)c1C
InChIInChI=1S/C22H29FN4O5/c1-14(2)29-22(28)32-27-11-8-18(9-12-27)30-20-15(3)21(25-13-24-20)31-19-6-5-17(7-10-23)26-16(19)4/h5-6,13-14,18H,7-12H2,1-4H3
InChIKeyIIBZKYZRAJNZLH-UHFFFAOYSA-N
XLogP4.11
TPSA95.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[6-[[6-(2-fluoroethyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate?
The IUPAC name of [4-[6-[[6-(2-fluoroethyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate (CID 68534347) is [4-[6-[[6-(2-fluoroethyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate.
What is the SMILES notation for [4-[6-[[6-(2-fluoroethyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate?
The canonical SMILES for [4-[6-[[6-(2-fluoroethyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate is Cc1nc(CCF)ccc1Oc1ncnc(OC2CCN(OC(=O)OC(C)C)CC2)c1C.
What is the InChIKey of [4-[6-[[6-(2-fluoroethyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate?
The InChIKey is IIBZKYZRAJNZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O5/c1-14(2)29-22(28)32-27-11-8-18(9-12-27)30-20-15(3)21(25-13-24-20)31-19-6-5-17(7-10-23)26-16(19)4/h5-6,13-14,18H,7-12H2,1-4H3.
What are the key properties of [4-[6-[[6-(2-fluoroethyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate?
[4-[6-[[6-(2-fluoroethyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate has a molecular weight of 448.50 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[[6-(2-fluoroethyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate is sourced from PubChem (CID 68534347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).