5-[3-[[2,5-dichloro-3-(methylaminomethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

C21H19Cl2FN6S — CID 172620870

About 5-[3-[[2,5-dichloro-3-(methylaminomethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

5-[3-[[2,5-dichloro-3-(methylaminomethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 172620870) has the molecular formula C21H19Cl2FN6S and a molecular weight of 477.40 g/mol. Its IUPAC name is 5-[3-[[2,5-dichloro-3-(methylaminomethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-[3-[[2,5-dichloro-3-(methylaminomethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 172620870
• Molecular Formula: C21H19Cl2FN6S
• Molecular Weight: 477.40 g/mol
• Exact Mass: 476.08
• IUPAC Name: 5-[3-[[2,5-dichloro-3-(methylaminomethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: CNCc1cc(Cl)cc(SNc2cccc(-c3cn(C)c4ncnc(N)c34)c2F)c1Cl
• InChI: InChI=1S/C21H19Cl2FN6S/c1-26-8-11-6-12(22)7-16(18(11)23)31-29-15-5-3-4-13(19(15)24)14-9-30(2)21-17(14)20(25)27-10-28-21/h3-7,9-10,26,29H,8H2,1-2H3,(H2,25,27,28)
• InChIKey: GXMQVZANQXQRPS-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 80.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.40
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[2,5-dichloro-3-(methylaminomethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 5-[3-[[2,5-dichloro-3-(methylaminomethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (CID 172620870) is 5-[3-[[2,5-dichloro-3-(methylaminomethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 5-[3-[[2,5-dichloro-3-(methylaminomethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 5-[3-[[2,5-dichloro-3-(methylaminomethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is CNCc1cc(Cl)cc(SNc2cccc(-c3cn(C)c4ncnc(N)c34)c2F)c1Cl.

What is the InChIKey of 5-[3-[[2,5-dichloro-3-(methylaminomethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is GXMQVZANQXQRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN6S/c1-26-8-11-6-12(22)7-16(18(11)23)31-29-15-5-3-4-13(19(15)24)14-9-30(2)21-17(14)20(25)27-10-28-21/h3-7,9-10,26,29H,8H2,1-2H3,(H2,25,27,28).

What are the key properties of 5-[3-[[2,5-dichloro-3-(methylaminomethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?

5-[3-[[2,5-dichloro-3-(methylaminomethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 477.40 g/mol, XLogP of 5.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[2,5-dichloro-3-(methylaminomethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 172620870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).