3-chloro-2-(2-hydroxybutoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile

C26H29ClN4O3S — CID 166090921

About 3-chloro-2-(2-hydroxybutoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile

3-chloro-2-(2-hydroxybutoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 166090921) has the molecular formula C26H29ClN4O3S and a molecular weight of 513.06 g/mol. Its IUPAC name is 3-chloro-2-(2-hydroxybutoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-chloro-2-(2-hydroxybutoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
• PubChem CID: 166090921
• Molecular Formula: C26H29ClN4O3S
• Molecular Weight: 513.06 g/mol
• Exact Mass: 512.16
• IUPAC Name: 3-chloro-2-(2-hydroxybutoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
• SMILES: CCC(O)COc1c(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(NSC)n3)cc2)cc1C#N
• InChI: InChI=1S/C26H29ClN4O3S/c1-5-21(32)16-34-24-17(14-28)12-19(13-23(24)27)26(2,3)18-6-8-22(9-7-18)33-15-20-10-11-29-25(30-20)31-35-4/h6-13,21,32H,5,15-16H2,1-4H3,(H,29,30,31)
• InChIKey: YEDYHGVAWLZNTR-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 100.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.06
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-hydroxybutoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

The IUPAC name of 3-chloro-2-(2-hydroxybutoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (CID 166090921) is 3-chloro-2-(2-hydroxybutoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.

What is the SMILES notation for 3-chloro-2-(2-hydroxybutoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

The canonical SMILES for 3-chloro-2-(2-hydroxybutoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is CCC(O)COc1c(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(NSC)n3)cc2)cc1C#N.

What is the InChIKey of 3-chloro-2-(2-hydroxybutoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

The InChIKey is YEDYHGVAWLZNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O3S/c1-5-21(32)16-34-24-17(14-28)12-19(13-23(24)27)26(2,3)18-6-8-22(9-7-18)33-15-20-10-11-29-25(30-20)31-35-4/h6-13,21,32H,5,15-16H2,1-4H3,(H,29,30,31).

What are the key properties of 3-chloro-2-(2-hydroxybutoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

3-chloro-2-(2-hydroxybutoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 513.06 g/mol, XLogP of 5.75, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2-(2-hydroxybutoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 166090921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).