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

C21H19F2N7O3 — CID 45375949

IUPAC2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-5-methoxybenzonitrile
SMILESCOc1ccc(Oc2ncnc(N3CCC(Oc4ncc(F)c(N)n4)CC3)c2F)c(C#N)c1
InChIInChI=1S/C21H19F2N7O3/c1-31-14-2-3-16(12(8-14)9-24)33-20-17(23)19(27-11-28-20)30-6-4-13(5-7-30)32-21-26-10-15(22)18(25)29-21/h2-3,8,10-11,13H,4-7H2,1H3,(H2,25,26,29)
InChIKeyBEESLPAFNGNTIJ-UHFFFAOYSA-N
MW455.43 g/mol
LogP2.85
Rot. Bonds6

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

2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-5-methoxybenzonitrile (PubChem CID 45375949) has the molecular formula C21H19F2N7O3 and a molecular weight of 455.43 g/mol. Its IUPAC name is 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-5-methoxybenzonitrile.

Molecular Properties

Compound Name2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-5-methoxybenzonitrile
PubChem CID45375949
Molecular FormulaC21H19F2N7O3
Molecular Weight455.43 g/mol
Exact Mass455.15
IUPAC Name2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-5-methoxybenzonitrile
SMILESCOc1ccc(Oc2ncnc(N3CCC(Oc4ncc(F)c(N)n4)CC3)c2F)c(C#N)c1
InChIInChI=1S/C21H19F2N7O3/c1-31-14-2-3-16(12(8-14)9-24)33-20-17(23)19(27-11-28-20)30-6-4-13(5-7-30)32-21-26-10-15(22)18(25)29-21/h2-3,8,10-11,13H,4-7H2,1H3,(H2,25,26,29)
InChIKeyBEESLPAFNGNTIJ-UHFFFAOYSA-N
XLogP2.85
TPSA132.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

3-(6-(4-(4-Amino-5-fluoropyrimidin-2-yloxy)piperidin-1-yl)-5-fluoropyrimidin-4-yloxy)-4-methoxybenzonitrile
CID 45375948
2-(6-(4-(4-Amino-5-fluoropyrimidin-2-yloxy)piperidin-1-yl)-5-fluoropyrimidin-4-yloxy)benzonitrile
CID 46879856
2-(6-(4-(4-Aminopyrimidin-2-yloxy)piperidin-1-yl)-5-fluoropyrimidin-4-yloxy)benzonitrile
CID 46879893
5-[(2-Methoxy-5-pentoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 490567
5-(5-(Hexyloxy)-2-methoxybenzyl)pyrimidine-2,4-diamine
CID 490568
5-[(5-Heptoxy-2-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 490569
5-Fluoro-2-(1-(5-fluoro-6-(4-methoxyphenoxy)pyrimidin-4-yl)piperidin-4-yloxy)pyrimidin-4-amine
CID 25026285
2-(6-(4-(4-Amino-5-fluoropyrimidin-2-yloxy)piperidin-1-yl)pyrimidin-4-yloxy)benzonitrile
CID 46879753
2-(1-(6-(2-Ethylphenoxy)pyrimidin-4-yl)piperidin-4-yloxy)-5-fluoropyrimidin-4-amine
CID 25026090
5-Fluoro-2-(1-(6-(4-methoxyphenoxy)pyrimidin-4-yl)piperidin-4-yloxy)pyrimidin-4-amine
CID 25026491
2-(1-(6-(4-Chloro-2-methylphenoxy)pyrimidin-4-yl)piperidin-4-yloxy)-5-fluoropyrimidin-4-amine
CID 25026692
5-Fluoro-2-(1-(6-phenoxypyrimidin-4-yl)piperidin-4-yloxy)pyrimidin-4-amine
CID 46879633

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]oxy-5-methoxybenzonitrile?
The IUPAC name of 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-5-methoxybenzonitrile (CID 45375949) is 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-5-methoxybenzonitrile.
What is the SMILES notation for 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-5-methoxybenzonitrile?
The canonical SMILES for 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-5-methoxybenzonitrile is COc1ccc(Oc2ncnc(N3CCC(Oc4ncc(F)c(N)n4)CC3)c2F)c(C#N)c1.
What is the InChIKey of 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-5-methoxybenzonitrile?
The InChIKey is BEESLPAFNGNTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N7O3/c1-31-14-2-3-16(12(8-14)9-24)33-20-17(23)19(27-11-28-20)30-6-4-13(5-7-30)32-21-26-10-15(22)18(25)29-21/h2-3,8,10-11,13H,4-7H2,1H3,(H2,25,26,29).
What are the key properties of 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-5-methoxybenzonitrile?
2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-5-methoxybenzonitrile has a molecular weight of 455.43 g/mol, XLogP of 2.85, 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]-5-fluoropyrimidin-4-yl]oxy-5-methoxybenzonitrile is sourced from PubChem (CID 45375949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).