2-(oxan-4-yloxy)-5-[2-[(5-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile

C26H28N6O2 — CID 71295113

IUPAC2-(oxan-4-yloxy)-5-[2-[(5-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ncc(C4CCNCC4)cn3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C26H28N6O2/c27-15-21-13-19(1-2-24(21)34-23-6-11-33-12-7-23)20-5-10-29-25(14-20)32-26-30-16-22(17-31-26)18-3-8-28-9-4-18/h1-2,5,10,13-14,16-18,23,28H,3-4,6-9,11-12H2,(H,29,30,31,32)
InChIKeyUDLCUPNAFTWKLG-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.18
Rot. Bonds6

About 2-(oxan-4-yloxy)-5-[2-[(5-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile

2-(oxan-4-yloxy)-5-[2-[(5-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile (PubChem CID 71295113) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[2-[(5-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[2-[(5-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile
PubChem CID71295113
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name2-(oxan-4-yloxy)-5-[2-[(5-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ncc(C4CCNCC4)cn3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C26H28N6O2/c27-15-21-13-19(1-2-24(21)34-23-6-11-33-12-7-23)20-5-10-29-25(14-20)32-26-30-16-22(17-31-26)18-3-8-28-9-4-18/h1-2,5,10,13-14,16-18,23,28H,3-4,6-9,11-12H2,(H,29,30,31,32)
InChIKeyUDLCUPNAFTWKLG-UHFFFAOYSA-N
XLogP4.18
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[2-[(5-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[2-[(5-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile (CID 71295113) is 2-(oxan-4-yloxy)-5-[2-[(5-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[2-[(5-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[2-[(5-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile is N#Cc1cc(-c2ccnc(Nc3ncc(C4CCNCC4)cn3)c2)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[2-[(5-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile?
The InChIKey is UDLCUPNAFTWKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c27-15-21-13-19(1-2-24(21)34-23-6-11-33-12-7-23)20-5-10-29-25(14-20)32-26-30-16-22(17-31-26)18-3-8-28-9-4-18/h1-2,5,10,13-14,16-18,23,28H,3-4,6-9,11-12H2,(H,29,30,31,32).
What are the key properties of 2-(oxan-4-yloxy)-5-[2-[(5-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile?
2-(oxan-4-yloxy)-5-[2-[(5-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile has a molecular weight of 456.55 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-5-[2-[(5-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile is sourced from PubChem (CID 71295113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).