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

C24H24N8O2 — CID 71295163

IUPAC2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(CCn4cccn4)c3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C24H24N8O2/c25-15-19-14-18(2-3-23(19)34-21-5-12-33-13-6-21)22-4-8-26-24(30-22)29-20-16-28-32(17-20)11-10-31-9-1-7-27-31/h1-4,7-9,14,16-17,21H,5-6,10-13H2,(H,26,29,30)
InChIKeyHYKUTXSZGOOHPE-UHFFFAOYSA-N
MW456.51 g/mol
LogP3.41
Rot. Bonds8

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

2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile (PubChem CID 71295163) has the molecular formula C24H24N8O2 and a molecular weight of 456.51 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile
PubChem CID71295163
Molecular FormulaC24H24N8O2
Molecular Weight456.51 g/mol
Exact Mass456.20
IUPAC Name2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(CCn4cccn4)c3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C24H24N8O2/c25-15-19-14-18(2-3-23(19)34-21-5-12-33-13-6-21)22-4-8-26-24(30-22)29-20-16-28-32(17-20)11-10-31-9-1-7-27-31/h1-4,7-9,14,16-17,21H,5-6,10-13H2,(H,26,29,30)
InChIKeyHYKUTXSZGOOHPE-UHFFFAOYSA-N
XLogP3.41
TPSA115.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile (CID 71295163) is 2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc(Nc3cnn(CCn4cccn4)c3)n2)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile?
The InChIKey is HYKUTXSZGOOHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O2/c25-15-19-14-18(2-3-23(19)34-21-5-12-33-13-6-21)22-4-8-26-24(30-22)29-20-16-28-32(17-20)11-10-31-9-1-7-27-31/h1-4,7-9,14,16-17,21H,5-6,10-13H2,(H,26,29,30).
What are the key properties of 2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile?
2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 456.51 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 71295163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).