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

C26H31N7O2 — CID 71295070

IUPAC2-(oxan-4-yloxy)-5-[2-[[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(CCC4CCNCC4)c3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C26H31N7O2/c27-16-21-15-20(1-2-25(21)35-23-7-13-34-14-8-23)24-5-11-29-26(32-24)31-22-17-30-33(18-22)12-6-19-3-9-28-10-4-19/h1-2,5,11,15,17-19,23,28H,3-4,6-10,12-14H2,(H,29,31,32)
InChIKeyWRMHBKKOYNOLHH-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.90
Rot. Bonds8

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

2-(oxan-4-yloxy)-5-[2-[[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile (PubChem CID 71295070) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[2-[[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[2-[[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile
PubChem CID71295070
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Name2-(oxan-4-yloxy)-5-[2-[[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(CCC4CCNCC4)c3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C26H31N7O2/c27-16-21-15-20(1-2-25(21)35-23-7-13-34-14-8-23)24-5-11-29-26(32-24)31-22-17-30-33(18-22)12-6-19-3-9-28-10-4-19/h1-2,5,11,15,17-19,23,28H,3-4,6-10,12-14H2,(H,29,31,32)
InChIKeyWRMHBKKOYNOLHH-UHFFFAOYSA-N
XLogP3.90
TPSA109.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.90
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-(2-piperidin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[2-[[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile (CID 71295070) is 2-(oxan-4-yloxy)-5-[2-[[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[2-[[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[2-[[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc(Nc3cnn(CCC4CCNCC4)c3)n2)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[2-[[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile?
The InChIKey is WRMHBKKOYNOLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2/c27-16-21-15-20(1-2-25(21)35-23-7-13-34-14-8-23)24-5-11-29-26(32-24)31-22-17-30-33(18-22)12-6-19-3-9-28-10-4-19/h1-2,5,11,15,17-19,23,28H,3-4,6-10,12-14H2,(H,29,31,32).
What are the key properties of 2-(oxan-4-yloxy)-5-[2-[[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile?
2-(oxan-4-yloxy)-5-[2-[[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 473.58 g/mol, XLogP of 3.90, 8 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-(2-piperidin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 71295070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).