3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-(methylsulfanylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propan-2-yl]benzonitrile

C26H23Cl2N5OS — CID 166091024

About 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-(methylsulfanylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propan-2-yl]benzonitrile

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-(methylsulfanylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propan-2-yl]benzonitrile (PubChem CID 166091024) has the molecular formula C26H23Cl2N5OS and a molecular weight of 524.48 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-(methylsulfanylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-(methylsulfanylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propan-2-yl]benzonitrile
• PubChem CID: 166091024
• Molecular Formula: C26H23Cl2N5OS
• Molecular Weight: 524.48 g/mol
• Exact Mass: 523.10
• IUPAC Name: 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-(methylsulfanylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propan-2-yl]benzonitrile
• SMILES: CSNc1ncc2cc(-c3ccc(C(C)(C)c4cc(Cl)c(OCCCl)c(C#N)c4)cc3)cnc2n1
• InChI: InChI=1S/C26H23Cl2N5OS/c1-26(2,21-11-17(13-29)23(22(28)12-21)34-9-8-27)20-6-4-16(5-7-20)18-10-19-15-31-25(33-35-3)32-24(19)30-14-18/h4-7,10-12,14-15H,8-9H2,1-3H3,(H,30,31,32,33)
• InChIKey: ODTCAFBUHRCAPP-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 83.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.48
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-(methylsulfanylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propan-2-yl]benzonitrile?

The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-(methylsulfanylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propan-2-yl]benzonitrile (CID 166091024) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-(methylsulfanylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propan-2-yl]benzonitrile.

What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-(methylsulfanylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propan-2-yl]benzonitrile?

The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-(methylsulfanylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propan-2-yl]benzonitrile is CSNc1ncc2cc(-c3ccc(C(C)(C)c4cc(Cl)c(OCCCl)c(C#N)c4)cc3)cnc2n1.

What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-(methylsulfanylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propan-2-yl]benzonitrile?

The InChIKey is ODTCAFBUHRCAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N5OS/c1-26(2,21-11-17(13-29)23(22(28)12-21)34-9-8-27)20-6-4-16(5-7-20)18-10-19-15-31-25(33-35-3)32-24(19)30-14-18/h4-7,10-12,14-15H,8-9H2,1-3H3,(H,30,31,32,33).

What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-(methylsulfanylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propan-2-yl]benzonitrile?

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-(methylsulfanylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propan-2-yl]benzonitrile has a molecular weight of 524.48 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-(methylsulfanylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 166091024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).