4-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile

C20H17F2N7O2 — CID 46879892

IUPAC4-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile
SMILESN#Cc1ccc(Oc2ncnc(N3CCC(Oc4ncc(F)c(N)n4)CC3)c2F)cc1
InChIInChI=1S/C20H17F2N7O2/c21-15-10-25-20(28-17(15)24)31-14-5-7-29(8-6-14)18-16(22)19(27-11-26-18)30-13-3-1-12(9-23)2-4-13/h1-4,10-11,14H,5-8H2,(H2,24,25,28)
InChIKeyFSJHUUOWDQWGTB-UHFFFAOYSA-N
MW425.40 g/mol
LogP2.84
Rot. Bonds5

About 4-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile

4-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile (PubChem CID 46879892) has the molecular formula C20H17F2N7O2 and a molecular weight of 425.40 g/mol. Its IUPAC name is 4-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile
PubChem CID46879892
Molecular FormulaC20H17F2N7O2
Molecular Weight425.40 g/mol
Exact Mass425.14
IUPAC Name4-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile
SMILESN#Cc1ccc(Oc2ncnc(N3CCC(Oc4ncc(F)c(N)n4)CC3)c2F)cc1
InChIInChI=1S/C20H17F2N7O2/c21-15-10-25-20(28-17(15)24)31-14-5-7-29(8-6-14)18-16(22)19(27-11-26-18)30-13-3-1-12(9-23)2-4-13/h1-4,10-11,14H,5-8H2,(H2,24,25,28)
InChIKeyFSJHUUOWDQWGTB-UHFFFAOYSA-N
XLogP2.84
TPSA123.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile?
The IUPAC name of 4-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile (CID 46879892) is 4-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 4-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile?
The canonical SMILES for 4-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile is N#Cc1ccc(Oc2ncnc(N3CCC(Oc4ncc(F)c(N)n4)CC3)c2F)cc1.
What is the InChIKey of 4-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile?
The InChIKey is FSJHUUOWDQWGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N7O2/c21-15-10-25-20(28-17(15)24)31-14-5-7-29(8-6-14)18-16(22)19(27-11-26-18)30-13-3-1-12(9-23)2-4-13/h1-4,10-11,14H,5-8H2,(H2,24,25,28).
What are the key properties of 4-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile?
4-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile has a molecular weight of 425.40 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 46879892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).