2-(oxan-4-yloxy)-5-[2-[[1-(oxolan-3-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile

C24H26N6O3 — CID 71295093

IUPAC2-(oxan-4-yloxy)-5-[2-[[1-(oxolan-3-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(CC4CCOC4)c3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C24H26N6O3/c25-12-19-11-18(1-2-23(19)33-21-5-9-31-10-6-21)22-3-7-26-24(29-22)28-20-13-27-30(15-20)14-17-4-8-32-16-17/h1-3,7,11,13,15,17,21H,4-6,8-10,14,16H2,(H,26,28,29)
InChIKeyYZWVXQXPLIUUGA-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.55
Rot. Bonds7

About 2-(oxan-4-yloxy)-5-[2-[[1-(oxolan-3-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile

2-(oxan-4-yloxy)-5-[2-[[1-(oxolan-3-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile (PubChem CID 71295093) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[2-[[1-(oxolan-3-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[2-[[1-(oxolan-3-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile
PubChem CID71295093
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name2-(oxan-4-yloxy)-5-[2-[[1-(oxolan-3-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(CC4CCOC4)c3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C24H26N6O3/c25-12-19-11-18(1-2-23(19)33-21-5-9-31-10-6-21)22-3-7-26-24(29-22)28-20-13-27-30(15-20)14-17-4-8-32-16-17/h1-3,7,11,13,15,17,21H,4-6,8-10,14,16H2,(H,26,28,29)
InChIKeyYZWVXQXPLIUUGA-UHFFFAOYSA-N
XLogP3.55
TPSA107.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[2-[[1-(oxolan-3-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[2-[[1-(oxolan-3-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile (CID 71295093) is 2-(oxan-4-yloxy)-5-[2-[[1-(oxolan-3-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[2-[[1-(oxolan-3-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[2-[[1-(oxolan-3-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc(Nc3cnn(CC4CCOC4)c3)n2)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[2-[[1-(oxolan-3-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile?
The InChIKey is YZWVXQXPLIUUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c25-12-19-11-18(1-2-23(19)33-21-5-9-31-10-6-21)22-3-7-26-24(29-22)28-20-13-27-30(15-20)14-17-4-8-32-16-17/h1-3,7,11,13,15,17,21H,4-6,8-10,14,16H2,(H,26,28,29).
What are the key properties of 2-(oxan-4-yloxy)-5-[2-[[1-(oxolan-3-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile?
2-(oxan-4-yloxy)-5-[2-[[1-(oxolan-3-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 446.51 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-5-[2-[[1-(oxolan-3-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 71295093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).