2-(1,1-dioxothian-4-yl)oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile

C28H27N5O4S — CID 118537408

IUPAC2-(1,1-dioxothian-4-yl)oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ncnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCS(=O)(=O)CC1
InChIInChI=1S/C28H27N5O4S/c29-17-21-15-20(3-6-26(21)37-23-7-13-38(34,35)14-8-23)27-24-16-25(32-28(24)31-18-30-27)19-1-4-22(5-2-19)33-9-11-36-12-10-33/h1-6,15-16,18,23H,7-14H2,(H,30,31,32)
InChIKeyYUYWEMINLXEHCX-UHFFFAOYSA-N
MW529.62 g/mol
LogP3.96
Rot. Bonds5

About 2-(1,1-dioxothian-4-yl)oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile

2-(1,1-dioxothian-4-yl)oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile (PubChem CID 118537408) has the molecular formula C28H27N5O4S and a molecular weight of 529.62 g/mol. Its IUPAC name is 2-(1,1-dioxothian-4-yl)oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(1,1-dioxothian-4-yl)oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
PubChem CID118537408
Molecular FormulaC28H27N5O4S
Molecular Weight529.62 g/mol
Exact Mass529.18
IUPAC Name2-(1,1-dioxothian-4-yl)oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ncnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCS(=O)(=O)CC1
InChIInChI=1S/C28H27N5O4S/c29-17-21-15-20(3-6-26(21)37-23-7-13-38(34,35)14-8-23)27-24-16-25(32-28(24)31-18-30-27)19-1-4-22(5-2-19)33-9-11-36-12-10-33/h1-6,15-16,18,23H,7-14H2,(H,30,31,32)
InChIKeyYUYWEMINLXEHCX-UHFFFAOYSA-N
XLogP3.96
TPSA121.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Analyze 2-(1,1-dioxothian-4-yl)oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]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 2-(1,1-dioxothian-4-yl)oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-(1,1-dioxothian-4-yl)oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile (CID 118537408) is 2-(1,1-dioxothian-4-yl)oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-(1,1-dioxothian-4-yl)oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-(1,1-dioxothian-4-yl)oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile is N#Cc1cc(-c2ncnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxothian-4-yl)oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
The InChIKey is YUYWEMINLXEHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4S/c29-17-21-15-20(3-6-26(21)37-23-7-13-38(34,35)14-8-23)27-24-16-25(32-28(24)31-18-30-27)19-1-4-22(5-2-19)33-9-11-36-12-10-33/h1-6,15-16,18,23H,7-14H2,(H,30,31,32).
What are the key properties of 2-(1,1-dioxothian-4-yl)oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
2-(1,1-dioxothian-4-yl)oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile has a molecular weight of 529.62 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-4-yl)oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118537408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).