2-(oxan-4-yloxy)-5-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile

C24H27N7O2 — CID 89434613

IUPAC2-(oxan-4-yloxy)-5-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(C4CCNCC4)c3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C24H27N7O2/c25-14-18-13-17(1-2-23(18)33-21-6-11-32-12-7-21)22-5-10-27-24(30-22)29-19-15-28-31(16-19)20-3-8-26-9-4-20/h1-2,5,10,13,15-16,20-21,26H,3-4,6-9,11-12H2,(H,27,29,30)
InChIKeyMLQSFEZKSQONMK-UHFFFAOYSA-N
MW445.53 g/mol
LogP3.44
Rot. Bonds6

About 2-(oxan-4-yloxy)-5-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile

2-(oxan-4-yloxy)-5-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile (PubChem CID 89434613) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile
PubChem CID89434613
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC Name2-(oxan-4-yloxy)-5-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(C4CCNCC4)c3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C24H27N7O2/c25-14-18-13-17(1-2-23(18)33-21-6-11-32-12-7-21)22-5-10-27-24(30-22)29-19-15-28-31(16-19)20-3-8-26-9-4-20/h1-2,5,10,13,15-16,20-21,26H,3-4,6-9,11-12H2,(H,27,29,30)
InChIKeyMLQSFEZKSQONMK-UHFFFAOYSA-N
XLogP3.44
TPSA109.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile (CID 89434613) is 2-(oxan-4-yloxy)-5-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc(Nc3cnn(C4CCNCC4)c3)n2)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile?
The InChIKey is MLQSFEZKSQONMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2/c25-14-18-13-17(1-2-23(18)33-21-6-11-32-12-7-21)22-5-10-27-24(30-22)29-19-15-28-31(16-19)20-3-8-26-9-4-20/h1-2,5,10,13,15-16,20-21,26H,3-4,6-9,11-12H2,(H,27,29,30).
What are the key properties of 2-(oxan-4-yloxy)-5-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile?
2-(oxan-4-yloxy)-5-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 445.53 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-5-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 89434613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).