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

C21H20FN7O2 — CID 46879799

IUPAC2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-2-methylpyrimidin-4-yl]oxybenzonitrile
SMILESCc1nc(Oc2ccccc2C#N)cc(N2CCC(Oc3ncc(F)c(N)n3)CC2)n1
InChIInChI=1S/C21H20FN7O2/c1-13-26-18(10-19(27-13)31-17-5-3-2-4-14(17)11-23)29-8-6-15(7-9-29)30-21-25-12-16(22)20(24)28-21/h2-5,10,12,15H,6-9H2,1H3,(H2,24,25,28)
InChIKeyOWBUUUHFHNGXRU-UHFFFAOYSA-N
MW421.44 g/mol
LogP3.01
Rot. Bonds5

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

2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-2-methylpyrimidin-4-yl]oxybenzonitrile (PubChem CID 46879799) 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]-2-methylpyrimidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-2-methylpyrimidin-4-yl]oxybenzonitrile
PubChem CID46879799
Molecular FormulaC21H20FN7O2
Molecular Weight421.44 g/mol
Exact Mass421.17
IUPAC Name2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-2-methylpyrimidin-4-yl]oxybenzonitrile
SMILESCc1nc(Oc2ccccc2C#N)cc(N2CCC(Oc3ncc(F)c(N)n3)CC2)n1
InChIInChI=1S/C21H20FN7O2/c1-13-26-18(10-19(27-13)31-17-5-3-2-4-14(17)11-23)29-8-6-15(7-9-29)30-21-25-12-16(22)20(24)28-21/h2-5,10,12,15H,6-9H2,1H3,(H2,24,25,28)
InChIKeyOWBUUUHFHNGXRU-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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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-Fluoro-2-(1-(5-fluoro-6-(4-methoxyphenoxy)pyrimidin-4-yl)piperidin-4-yloxy)pyrimidin-4-amine
CID 25026285
4-(pyrimidin-2-yloxy)-N-(2-(trifluoromethoxy)benzyl)piperidine-1-carboxamide
CID 46871778
2-(6-(4-(4-Amino-5-fluoropyrimidin-2-yloxy)piperidin-1-yl)pyrimidin-4-yloxy)benzonitrile
CID 46879753
4-[2-[(1-Benzyl-4-piperidyl)amino]pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 49798591
N-[(2-methoxyphenyl)methyl]-2-pyridin-3-ylpyrimidin-4-amine
CID 3232989
3-[4-[(2-Methoxyphenyl)methylamino]pyrimidin-2-yl]benzonitrile
CID 3233931
N-[(2-methoxyphenyl)methyl]-5-pyridin-3-ylpyrimidin-4-amine
CID 3235154
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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-2-methylpyrimidin-4-yl]oxybenzonitrile?
The IUPAC name of 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-2-methylpyrimidin-4-yl]oxybenzonitrile (CID 46879799) is 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-2-methylpyrimidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-2-methylpyrimidin-4-yl]oxybenzonitrile?
The canonical SMILES for 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-2-methylpyrimidin-4-yl]oxybenzonitrile is Cc1nc(Oc2ccccc2C#N)cc(N2CCC(Oc3ncc(F)c(N)n3)CC2)n1.
What is the InChIKey of 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-2-methylpyrimidin-4-yl]oxybenzonitrile?
The InChIKey is OWBUUUHFHNGXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O2/c1-13-26-18(10-19(27-13)31-17-5-3-2-4-14(17)11-23)29-8-6-15(7-9-29)30-21-25-12-16(22)20(24)28-21/h2-5,10,12,15H,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]-2-methylpyrimidin-4-yl]oxybenzonitrile?
2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-2-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]-2-methylpyrimidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 46879799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).