N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4,5-trichlorobenzenesulfinamide

C23H19Cl3FN5OS — CID 142967913

About N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4,5-trichlorobenzenesulfinamide

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4,5-trichlorobenzenesulfinamide (PubChem CID 142967913) has the molecular formula C23H19Cl3FN5OS and a molecular weight of 538.86 g/mol. Its IUPAC name is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4,5-trichlorobenzenesulfinamide.

Molecular Properties

• Compound Name: N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4,5-trichlorobenzenesulfinamide
• PubChem CID: 142967913
• Molecular Formula: C23H19Cl3FN5OS
• Molecular Weight: 538.86 g/mol
• Exact Mass: 537.04
• IUPAC Name: N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4,5-trichlorobenzenesulfinamide
• SMILES: Nc1ncnc2c1c(-c1ccc(NS(=O)c3cc(Cl)c(Cl)cc3Cl)c(F)c1)cn2C1CCCC1
• InChI: InChI=1S/C23H19Cl3FN5OS/c24-15-8-17(26)20(9-16(15)25)34(33)31-19-6-5-12(7-18(19)27)14-10-32(13-3-1-2-4-13)23-21(14)22(28)29-11-30-23/h5-11,13,31H,1-4H2,(H2,28,29,30)
• InChIKey: ATOYGDYSOQPGCC-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 85.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.86
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4,5-trichlorobenzenesulfinamide?

The IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4,5-trichlorobenzenesulfinamide (CID 142967913) is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4,5-trichlorobenzenesulfinamide.

What is the SMILES notation for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4,5-trichlorobenzenesulfinamide?

The canonical SMILES for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4,5-trichlorobenzenesulfinamide is Nc1ncnc2c1c(-c1ccc(NS(=O)c3cc(Cl)c(Cl)cc3Cl)c(F)c1)cn2C1CCCC1.

What is the InChIKey of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4,5-trichlorobenzenesulfinamide?

The InChIKey is ATOYGDYSOQPGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl3FN5OS/c24-15-8-17(26)20(9-16(15)25)34(33)31-19-6-5-12(7-18(19)27)14-10-32(13-3-1-2-4-13)23-21(14)22(28)29-11-30-23/h5-11,13,31H,1-4H2,(H2,28,29,30).

What are the key properties of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4,5-trichlorobenzenesulfinamide?

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4,5-trichlorobenzenesulfinamide has a molecular weight of 538.86 g/mol, XLogP of 7.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4,5-trichlorobenzenesulfinamide is sourced from PubChem (CID 142967913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).