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

C21H20FN7O2 — CID 46879798

IUPAC2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-methylpyrimidin-4-yl]oxybenzonitrile
SMILESCc1c(Oc2ccccc2C#N)ncnc1N1CCC(Oc2ncc(F)c(N)n2)CC1
InChIInChI=1S/C21H20FN7O2/c1-13-19(26-12-27-20(13)31-17-5-3-2-4-14(17)10-23)29-8-6-15(7-9-29)30-21-25-11-16(22)18(24)28-21/h2-5,11-12,15H,6-9H2,1H3,(H2,24,25,28)
InChIKeyNKGMWVBXJYDXSK-UHFFFAOYSA-N
MW421.44 g/mol
LogP3.01
Rot. Bonds5

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

2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-methylpyrimidin-4-yl]oxybenzonitrile (PubChem CID 46879798) has the molecular formula C21H20FN7O2 and a molecular weight of 421.44 g/mol. Its IUPAC name is 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-methylpyrimidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-methylpyrimidin-4-yl]oxybenzonitrile
PubChem CID46879798
Molecular FormulaC21H20FN7O2
Molecular Weight421.44 g/mol
Exact Mass421.17
IUPAC Name2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-methylpyrimidin-4-yl]oxybenzonitrile
SMILESCc1c(Oc2ccccc2C#N)ncnc1N1CCC(Oc2ncc(F)c(N)n2)CC1
InChIInChI=1S/C21H20FN7O2/c1-13-19(26-12-27-20(13)31-17-5-3-2-4-14(17)10-23)29-8-6-15(7-9-29)30-21-25-11-16(22)18(24)28-21/h2-5,11-12,15H,6-9H2,1H3,(H2,24,25,28)
InChIKeyNKGMWVBXJYDXSK-UHFFFAOYSA-N
XLogP3.01
TPSA123.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 53.01
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-methylpyrimidin-4-yl]oxybenzonitrile?
The IUPAC name of 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-methylpyrimidin-4-yl]oxybenzonitrile (CID 46879798) is 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-methylpyrimidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-methylpyrimidin-4-yl]oxybenzonitrile?
The canonical SMILES for 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-methylpyrimidin-4-yl]oxybenzonitrile is Cc1c(Oc2ccccc2C#N)ncnc1N1CCC(Oc2ncc(F)c(N)n2)CC1.
What is the InChIKey of 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-methylpyrimidin-4-yl]oxybenzonitrile?
The InChIKey is NKGMWVBXJYDXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O2/c1-13-19(26-12-27-20(13)31-17-5-3-2-4-14(17)10-23)29-8-6-15(7-9-29)30-21-25-11-16(22)18(24)28-21/h2-5,11-12,15H,6-9H2,1H3,(H2,24,25,28).
What are the key properties of 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-methylpyrimidin-4-yl]oxybenzonitrile?
2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-methylpyrimidin-4-yl]oxybenzonitrile has a molecular weight of 421.44 g/mol, XLogP of 3.01, 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-methylpyrimidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 46879798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).