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

C27H29N5O2 — CID 71528852

IUPAC2-(oxan-4-yloxy)-5-[2-[(4-piperidin-4-yl-2-pyridinyl)amino]-4-pyridinyl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cc(C4CCNCC4)ccn3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C27H29N5O2/c28-18-23-15-20(1-2-25(23)34-24-7-13-33-14-8-24)22-6-12-31-27(17-22)32-26-16-21(5-11-30-26)19-3-9-29-10-4-19/h1-2,5-6,11-12,15-17,19,24,29H,3-4,7-10,13-14H2,(H,30,31,32)
InChIKeyLYMQARVHTYDQHO-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.78
Rot. Bonds6

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

2-(oxan-4-yloxy)-5-[2-[(4-piperidin-4-yl-2-pyridinyl)amino]-4-pyridinyl]benzonitrile (PubChem CID 71528852) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[2-[(4-piperidin-4-yl-2-pyridinyl)amino]-4-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[2-[(4-piperidin-4-yl-2-pyridinyl)amino]-4-pyridinyl]benzonitrile
PubChem CID71528852
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name2-(oxan-4-yloxy)-5-[2-[(4-piperidin-4-yl-2-pyridinyl)amino]-4-pyridinyl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cc(C4CCNCC4)ccn3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C27H29N5O2/c28-18-23-15-20(1-2-25(23)34-24-7-13-33-14-8-24)22-6-12-31-27(17-22)32-26-16-21(5-11-30-26)19-3-9-29-10-4-19/h1-2,5-6,11-12,15-17,19,24,29H,3-4,7-10,13-14H2,(H,30,31,32)
InChIKeyLYMQARVHTYDQHO-UHFFFAOYSA-N
XLogP4.78
TPSA92.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[2-[(4-piperidin-4-yl-2-pyridinyl)amino]-4-pyridinyl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[2-[(4-piperidin-4-yl-2-pyridinyl)amino]-4-pyridinyl]benzonitrile (CID 71528852) is 2-(oxan-4-yloxy)-5-[2-[(4-piperidin-4-yl-2-pyridinyl)amino]-4-pyridinyl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[2-[(4-piperidin-4-yl-2-pyridinyl)amino]-4-pyridinyl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[2-[(4-piperidin-4-yl-2-pyridinyl)amino]-4-pyridinyl]benzonitrile is N#Cc1cc(-c2ccnc(Nc3cc(C4CCNCC4)ccn3)c2)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[2-[(4-piperidin-4-yl-2-pyridinyl)amino]-4-pyridinyl]benzonitrile?
The InChIKey is LYMQARVHTYDQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c28-18-23-15-20(1-2-25(23)34-24-7-13-33-14-8-24)22-6-12-31-27(17-22)32-26-16-21(5-11-30-26)19-3-9-29-10-4-19/h1-2,5-6,11-12,15-17,19,24,29H,3-4,7-10,13-14H2,(H,30,31,32).
What are the key properties of 2-(oxan-4-yloxy)-5-[2-[(4-piperidin-4-yl-2-pyridinyl)amino]-4-pyridinyl]benzonitrile?
2-(oxan-4-yloxy)-5-[2-[(4-piperidin-4-yl-2-pyridinyl)amino]-4-pyridinyl]benzonitrile has a molecular weight of 455.56 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-5-[2-[(4-piperidin-4-yl-2-pyridinyl)amino]-4-pyridinyl]benzonitrile is sourced from PubChem (CID 71528852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).