5-chloro-4-N-[2-(methylsulfanylamino)phenyl]-2-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine

C23H27ClN6OS — CID 143861932

About 5-chloro-4-N-[2-(methylsulfanylamino)phenyl]-2-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine

5-chloro-4-N-[2-(methylsulfanylamino)phenyl]-2-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 143861932) has the molecular formula C23H27ClN6OS and a molecular weight of 471.03 g/mol. Its IUPAC name is 5-chloro-4-N-[2-(methylsulfanylamino)phenyl]-2-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-[2-(methylsulfanylamino)phenyl]-2-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 143861932
• Molecular Formula: C23H27ClN6OS
• Molecular Weight: 471.03 g/mol
• Exact Mass: 470.17
• IUPAC Name: 5-chloro-4-N-[2-(methylsulfanylamino)phenyl]-2-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
• SMILES: CSNc1ccccc1Nc1nc(Nc2cccc(OCCN3CCCC3)c2)ncc1Cl
• InChI: InChI=1S/C23H27ClN6OS/c1-32-29-21-10-3-2-9-20(21)27-22-19(24)16-25-23(28-22)26-17-7-6-8-18(15-17)31-14-13-30-11-4-5-12-30/h2-3,6-10,15-16,29H,4-5,11-14H2,1H3,(H2,25,26,27,28)
• InChIKey: WJXUPNSISQLEFF-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 74.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.03
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
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 5-chloro-4-N-[2-(methylsulfanylamino)phenyl]-2-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-[2-(methylsulfanylamino)phenyl]-2-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine (CID 143861932) is 5-chloro-4-N-[2-(methylsulfanylamino)phenyl]-2-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-[2-(methylsulfanylamino)phenyl]-2-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-[2-(methylsulfanylamino)phenyl]-2-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine is CSNc1ccccc1Nc1nc(Nc2cccc(OCCN3CCCC3)c2)ncc1Cl.

What is the InChIKey of 5-chloro-4-N-[2-(methylsulfanylamino)phenyl]-2-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?

The InChIKey is WJXUPNSISQLEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6OS/c1-32-29-21-10-3-2-9-20(21)27-22-19(24)16-25-23(28-22)26-17-7-6-8-18(15-17)31-14-13-30-11-4-5-12-30/h2-3,6-10,15-16,29H,4-5,11-14H2,1H3,(H2,25,26,27,28).

What are the key properties of 5-chloro-4-N-[2-(methylsulfanylamino)phenyl]-2-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?

5-chloro-4-N-[2-(methylsulfanylamino)phenyl]-2-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 471.03 g/mol, XLogP of 5.78, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-[2-(methylsulfanylamino)phenyl]-2-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 143861932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).