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

C21H22N6O3 — CID 71295176

IUPAC5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(CCO)c3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C21H22N6O3/c22-12-16-11-15(1-2-20(16)30-18-4-9-29-10-5-18)19-3-6-23-21(26-19)25-17-13-24-27(14-17)7-8-28/h1-3,6,11,13-14,18,28H,4-5,7-10H2,(H,23,25,26)
InChIKeyNKOHMDYLNLLENR-UHFFFAOYSA-N
MW406.45 g/mol
LogP2.51
Rot. Bonds7

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

5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 71295176) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID71295176
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(CCO)c3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C21H22N6O3/c22-12-16-11-15(1-2-20(16)30-18-4-9-29-10-5-18)19-3-6-23-21(26-19)25-17-13-24-27(14-17)7-8-28/h1-3,6,11,13-14,18,28H,4-5,7-10H2,(H,23,25,26)
InChIKeyNKOHMDYLNLLENR-UHFFFAOYSA-N
XLogP2.51
TPSA118.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 71295176) is 5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc(Nc3cnn(CCO)c3)n2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is NKOHMDYLNLLENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c22-12-16-11-15(1-2-20(16)30-18-4-9-29-10-5-18)19-3-6-23-21(26-19)25-17-13-24-27(14-17)7-8-28/h1-3,6,11,13-14,18,28H,4-5,7-10H2,(H,23,25,26).
What are the key properties of 5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 406.45 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 71295176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).