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

C20H17F2N7O2 — CID 46879856

IUPAC2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile
SMILESN#Cc1ccccc1Oc1ncnc(N2CCC(Oc3ncc(F)c(N)n3)CC2)c1F
InChIInChI=1S/C20H17F2N7O2/c21-14-10-25-20(28-17(14)24)30-13-5-7-29(8-6-13)18-16(22)19(27-11-26-18)31-15-4-2-1-3-12(15)9-23/h1-4,10-11,13H,5-8H2,(H2,24,25,28)
InChIKeyRBGDSRFSQFCMIQ-UHFFFAOYSA-N
MW425.40 g/mol
LogP2.84
Rot. Bonds5

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

2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile (PubChem CID 46879856) has the molecular formula C20H17F2N7O2 and a molecular weight of 425.40 g/mol. Its IUPAC name is 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile
PubChem CID46879856
Molecular FormulaC20H17F2N7O2
Molecular Weight425.40 g/mol
Exact Mass425.14
IUPAC Name2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile
SMILESN#Cc1ccccc1Oc1ncnc(N2CCC(Oc3ncc(F)c(N)n3)CC2)c1F
InChIInChI=1S/C20H17F2N7O2/c21-14-10-25-20(28-17(14)24)30-13-5-7-29(8-6-13)18-16(22)19(27-11-26-18)31-15-4-2-1-3-12(15)9-23/h1-4,10-11,13H,5-8H2,(H2,24,25,28)
InChIKeyRBGDSRFSQFCMIQ-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 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile?
The IUPAC name of 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile (CID 46879856) is 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile?
The canonical SMILES for 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile is N#Cc1ccccc1Oc1ncnc(N2CCC(Oc3ncc(F)c(N)n3)CC2)c1F.
What is the InChIKey of 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile?
The InChIKey is RBGDSRFSQFCMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N7O2/c21-14-10-25-20(28-17(14)24)30-13-5-7-29(8-6-13)18-16(22)19(27-11-26-18)31-15-4-2-1-3-12(15)9-23/h1-4,10-11,13H,5-8H2,(H2,24,25,28).
What are the key properties of 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile?
2-[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 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 46879856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).