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

IUPAC3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-(methylsulfanylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propan-2-yl]benzonitrile
SMILESCSNc1ncc2cc(-c3ccc(C(C)(C)c4cc(Cl)c(OCCCl)c(C#N)c4)cc3)cnc2n1
InChIInChI=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)
InChIKeyODTCAFBUHRCAPP-UHFFFAOYSA-N
MW524.48 g/mol
LogP6.85
Rot. Bonds8

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 Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-(methylsulfanylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propan-2-yl]benzonitrile
PubChem CID166091024
Molecular FormulaC26H23Cl2N5OS
Molecular Weight524.48 g/mol
Exact Mass523.10
IUPAC Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-(methylsulfanylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propan-2-yl]benzonitrile
SMILESCSNc1ncc2cc(-c3ccc(C(C)(C)c4cc(Cl)c(OCCCl)c(C#N)c4)cc3)cnc2n1
InChIInChI=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)
InChIKeyODTCAFBUHRCAPP-UHFFFAOYSA-N
XLogP6.85
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.48
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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