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

C21H20FN7O3 — CID 46879797

IUPAC2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxy-5-methoxybenzonitrile
SMILESCOc1ccc(Oc2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)c(C#N)c1
InChIInChI=1S/C21H20FN7O3/c1-30-15-2-3-17(13(8-15)10-23)32-19-9-18(26-12-27-19)29-6-4-14(5-7-29)31-21-25-11-16(22)20(24)28-21/h2-3,8-9,11-12,14H,4-7H2,1H3,(H2,24,25,28)
InChIKeyHPOBIKVPYLJFHG-UHFFFAOYSA-N
MW437.44 g/mol
LogP2.71
Rot. Bonds6

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

2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxy-5-methoxybenzonitrile (PubChem CID 46879797) has the molecular formula C21H20FN7O3 and a molecular weight of 437.44 g/mol. Its IUPAC name is 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxy-5-methoxybenzonitrile.

Molecular Properties

Compound Name2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxy-5-methoxybenzonitrile
PubChem CID46879797
Molecular FormulaC21H20FN7O3
Molecular Weight437.44 g/mol
Exact Mass437.16
IUPAC Name2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxy-5-methoxybenzonitrile
SMILESCOc1ccc(Oc2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)c(C#N)c1
InChIInChI=1S/C21H20FN7O3/c1-30-15-2-3-17(13(8-15)10-23)32-19-9-18(26-12-27-19)29-6-4-14(5-7-29)31-21-25-11-16(22)20(24)28-21/h2-3,8-9,11-12,14H,4-7H2,1H3,(H2,24,25,28)
InChIKeyHPOBIKVPYLJFHG-UHFFFAOYSA-N
XLogP2.71
TPSA132.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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]oxy-5-methoxybenzonitrile?
The IUPAC name of 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxy-5-methoxybenzonitrile (CID 46879797) is 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxy-5-methoxybenzonitrile.
What is the SMILES notation for 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxy-5-methoxybenzonitrile?
The canonical SMILES for 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxy-5-methoxybenzonitrile is COc1ccc(Oc2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)c(C#N)c1.
What is the InChIKey of 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxy-5-methoxybenzonitrile?
The InChIKey is HPOBIKVPYLJFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O3/c1-30-15-2-3-17(13(8-15)10-23)32-19-9-18(26-12-27-19)29-6-4-14(5-7-29)31-21-25-11-16(22)20(24)28-21/h2-3,8-9,11-12,14H,4-7H2,1H3,(H2,24,25,28).
What are the key properties of 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxy-5-methoxybenzonitrile?
2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxy-5-methoxybenzonitrile has a molecular weight of 437.44 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 10 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]oxy-5-methoxybenzonitrile is sourced from PubChem (CID 46879797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).