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

C20H18FN7O2 — CID 46879753

IUPAC2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxybenzonitrile
SMILESN#Cc1ccccc1Oc1cc(N2CCC(Oc3ncc(F)c(N)n3)CC2)ncn1
InChIInChI=1S/C20H18FN7O2/c21-15-11-24-20(27-19(15)23)29-14-5-7-28(8-6-14)17-9-18(26-12-25-17)30-16-4-2-1-3-13(16)10-22/h1-4,9,11-12,14H,5-8H2,(H2,23,24,27)
InChIKeyCOXSGVQUHDKWRZ-UHFFFAOYSA-N
MW407.41 g/mol
LogP2.70
Rot. Bonds5

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

2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxybenzonitrile (PubChem CID 46879753) has the molecular formula C20H18FN7O2 and a molecular weight of 407.41 g/mol. Its IUPAC name is 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxybenzonitrile
PubChem CID46879753
Molecular FormulaC20H18FN7O2
Molecular Weight407.41 g/mol
Exact Mass407.15
IUPAC Name2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxybenzonitrile
SMILESN#Cc1ccccc1Oc1cc(N2CCC(Oc3ncc(F)c(N)n3)CC2)ncn1
InChIInChI=1S/C20H18FN7O2/c21-15-11-24-20(27-19(15)23)29-14-5-7-28(8-6-14)17-9-18(26-12-25-17)30-16-4-2-1-3-13(16)10-22/h1-4,9,11-12,14H,5-8H2,(H2,23,24,27)
InChIKeyCOXSGVQUHDKWRZ-UHFFFAOYSA-N
XLogP2.70
TPSA123.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 52.70
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]pyrimidin-4-yl]oxybenzonitrile?
The IUPAC name of 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxybenzonitrile (CID 46879753) is 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxybenzonitrile?
The canonical SMILES for 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxybenzonitrile is N#Cc1ccccc1Oc1cc(N2CCC(Oc3ncc(F)c(N)n3)CC2)ncn1.
What is the InChIKey of 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxybenzonitrile?
The InChIKey is COXSGVQUHDKWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7O2/c21-15-11-24-20(27-19(15)23)29-14-5-7-28(8-6-14)17-9-18(26-12-25-17)30-16-4-2-1-3-13(16)10-22/h1-4,9,11-12,14H,5-8H2,(H2,23,24,27).
What are the key properties of 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxybenzonitrile?
2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxybenzonitrile has a molecular weight of 407.41 g/mol, XLogP of 2.70, 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]pyrimidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 46879753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).