5-[6-(6-aminopyrazin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C22H19N7O2 — CID 118537714

IUPAC5-[6-(6-aminopyrazin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ncnc3[nH]c(-c4cncc(N)n4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C22H19N7O2/c23-9-14-7-13(1-2-19(14)31-15-3-5-30-6-4-15)21-16-8-17(29-22(16)27-12-26-21)18-10-25-11-20(24)28-18/h1-2,7-8,10-12,15H,3-6H2,(H2,24,28)(H,26,27,29)
InChIKeyOVAKBHHHFBDHMH-UHFFFAOYSA-N
MW413.44 g/mol
LogP3.09
Rot. Bonds4

About 5-[6-(6-aminopyrazin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[6-(6-aminopyrazin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537714) has the molecular formula C22H19N7O2 and a molecular weight of 413.44 g/mol. Its IUPAC name is 5-[6-(6-aminopyrazin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[6-(6-aminopyrazin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537714
Molecular FormulaC22H19N7O2
Molecular Weight413.44 g/mol
Exact Mass413.16
IUPAC Name5-[6-(6-aminopyrazin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ncnc3[nH]c(-c4cncc(N)n4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C22H19N7O2/c23-9-14-7-13(1-2-19(14)31-15-3-5-30-6-4-15)21-16-8-17(29-22(16)27-12-26-21)18-10-25-11-20(24)28-18/h1-2,7-8,10-12,15H,3-6H2,(H2,24,28)(H,26,27,29)
InChIKeyOVAKBHHHFBDHMH-UHFFFAOYSA-N
XLogP3.09
TPSA135.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[6-(6-aminopyrazin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[6-(6-aminopyrazin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[6-(6-aminopyrazin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537714) is 5-[6-(6-aminopyrazin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[6-(6-aminopyrazin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[6-(6-aminopyrazin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ncnc3[nH]c(-c4cncc(N)n4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 5-[6-(6-aminopyrazin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is OVAKBHHHFBDHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O2/c23-9-14-7-13(1-2-19(14)31-15-3-5-30-6-4-15)21-16-8-17(29-22(16)27-12-26-21)18-10-25-11-20(24)28-18/h1-2,7-8,10-12,15H,3-6H2,(H2,24,28)(H,26,27,29).
What are the key properties of 5-[6-(6-aminopyrazin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[6-(6-aminopyrazin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 413.44 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(6-aminopyrazin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).