2-[4-[4-amino-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]benzonitrile

C23H19N5O2 — CID 22736261

IUPAC2-[4-[4-amino-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]benzonitrile
SMILESN#Cc1ccccc1Oc1ccc(-c2cn(C3CCOC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C23H19N5O2/c24-11-16-3-1-2-4-20(16)30-18-7-5-15(6-8-18)19-12-28(17-9-10-29-13-17)23-21(19)22(25)26-14-27-23/h1-8,12,14,17H,9-10,13H2,(H2,25,26,27)
InChIKeyWWNVZPOLPBITMW-UHFFFAOYSA-N
MW397.44 g/mol
LogP4.31
Rot. Bonds4

About 2-[4-[4-amino-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]benzonitrile

2-[4-[4-amino-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]benzonitrile (PubChem CID 22736261) has the molecular formula C23H19N5O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is 2-[4-[4-amino-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]benzonitrile.

Molecular Properties

Compound Name2-[4-[4-amino-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]benzonitrile
PubChem CID22736261
Molecular FormulaC23H19N5O2
Molecular Weight397.44 g/mol
Exact Mass397.15
IUPAC Name2-[4-[4-amino-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]benzonitrile
SMILESN#Cc1ccccc1Oc1ccc(-c2cn(C3CCOC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C23H19N5O2/c24-11-16-3-1-2-4-20(16)30-18-7-5-15(6-8-18)19-12-28(17-9-10-29-13-17)23-21(19)22(25)26-14-27-23/h1-8,12,14,17H,9-10,13H2,(H2,25,26,27)
InChIKeyWWNVZPOLPBITMW-UHFFFAOYSA-N
XLogP4.31
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-amino-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]benzonitrile?
The IUPAC name of 2-[4-[4-amino-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]benzonitrile (CID 22736261) is 2-[4-[4-amino-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]benzonitrile.
What is the SMILES notation for 2-[4-[4-amino-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]benzonitrile?
The canonical SMILES for 2-[4-[4-amino-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]benzonitrile is N#Cc1ccccc1Oc1ccc(-c2cn(C3CCOC3)c3ncnc(N)c23)cc1.
What is the InChIKey of 2-[4-[4-amino-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]benzonitrile?
The InChIKey is WWNVZPOLPBITMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2/c24-11-16-3-1-2-4-20(16)30-18-7-5-15(6-8-18)19-12-28(17-9-10-29-13-17)23-21(19)22(25)26-14-27-23/h1-8,12,14,17H,9-10,13H2,(H2,25,26,27).
What are the key properties of 2-[4-[4-amino-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]benzonitrile?
2-[4-[4-amino-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]benzonitrile has a molecular weight of 397.44 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-amino-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]benzonitrile is sourced from PubChem (CID 22736261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).