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

C20H18FN7O2 — CID 46879893

IUPAC2-[6-[4-(4-aminopyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile
SMILESN#Cc1ccccc1Oc1ncnc(N2CCC(Oc3nccc(N)n3)CC2)c1F
InChIInChI=1S/C20H18FN7O2/c21-17-18(25-12-26-19(17)30-15-4-2-1-3-13(15)11-22)28-9-6-14(7-10-28)29-20-24-8-5-16(23)27-20/h1-5,8,12,14H,6-7,9-10H2,(H2,23,24,27)
InChIKeyCOMIETSAYRNPPM-UHFFFAOYSA-N
MW407.41 g/mol
LogP2.70
Rot. Bonds5

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

2-[6-[4-(4-aminopyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile (PubChem CID 46879893) has the molecular formula C20H18FN7O2 and a molecular weight of 407.41 g/mol. Its IUPAC name is 2-[6-[4-(4-aminopyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-[6-[4-(4-aminopyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile
PubChem CID46879893
Molecular FormulaC20H18FN7O2
Molecular Weight407.41 g/mol
Exact Mass407.15
IUPAC Name2-[6-[4-(4-aminopyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile
SMILESN#Cc1ccccc1Oc1ncnc(N2CCC(Oc3nccc(N)n3)CC2)c1F
InChIInChI=1S/C20H18FN7O2/c21-17-18(25-12-26-19(17)30-15-4-2-1-3-13(15)11-22)28-9-6-14(7-10-28)29-20-24-8-5-16(23)27-20/h1-5,8,12,14H,6-7,9-10H2,(H2,23,24,27)
InChIKeyCOMIETSAYRNPPM-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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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
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
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-(3-Chlorophenoxy)pyrimidin-4-yl)piperidin-4-yloxy)-5-fluoropyrimidin-4-amine
CID 25026493
2-(1-(6-(2-Chlorophenoxy)pyrimidin-4-yl)piperidin-4-yloxy)-5-fluoropyrimidin-4-amine
CID 25026495

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(4-aminopyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile?
The IUPAC name of 2-[6-[4-(4-aminopyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile (CID 46879893) is 2-[6-[4-(4-aminopyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 2-[6-[4-(4-aminopyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile?
The canonical SMILES for 2-[6-[4-(4-aminopyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile is N#Cc1ccccc1Oc1ncnc(N2CCC(Oc3nccc(N)n3)CC2)c1F.
What is the InChIKey of 2-[6-[4-(4-aminopyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile?
The InChIKey is COMIETSAYRNPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7O2/c21-17-18(25-12-26-19(17)30-15-4-2-1-3-13(15)11-22)28-9-6-14(7-10-28)29-20-24-8-5-16(23)27-20/h1-5,8,12,14H,6-7,9-10H2,(H2,23,24,27).
What are the key properties of 2-[6-[4-(4-aminopyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile?
2-[6-[4-(4-aminopyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-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-aminopyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 46879893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).