2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-bromoanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol;4-methylbenzenesulfonic acid

C28H24BrN5O5S2 — CID 87522691

About 2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-bromoanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol;4-methylbenzenesulfonic acid

2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-bromoanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol;4-methylbenzenesulfonic acid (PubChem CID 87522691) has the molecular formula C28H24BrN5O5S2 and a molecular weight of 654.57 g/mol. Its IUPAC name is 2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-bromoanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-bromoanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol;4-methylbenzenesulfonic acid
• PubChem CID: 87522691
• Molecular Formula: C28H24BrN5O5S2
• Molecular Weight: 654.57 g/mol
• Exact Mass: 653.04
• IUPAC Name: 2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-bromoanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol;4-methylbenzenesulfonic acid
• SMILES: Cc1ccc(S(=O)(=O)O)cc1.OCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Br)c3)c21
• InChI: InChI=1S/C21H16BrN5O2S.C7H8O3S/c22-15-10-13(26-21-20-16(23-12-24-21)6-7-27(20)8-9-28)4-5-18(15)29-17-2-1-3-19-14(17)11-25-30-19;1-6-2-4-7(5-3-6)11(8,9)10/h1-7,10-12,28H,8-9H2,(H,23,24,26);2-5H,1H3,(H,8,9,10)
• InChIKey: LIGWFSXAGKXPBX-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 139.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.57
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-bromoanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol;4-methylbenzenesulfonic acid?

The IUPAC name of 2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-bromoanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol;4-methylbenzenesulfonic acid (CID 87522691) is 2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-bromoanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol;4-methylbenzenesulfonic acid.

What is the SMILES notation for 2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-bromoanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol;4-methylbenzenesulfonic acid?

The canonical SMILES for 2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-bromoanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.OCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Br)c3)c21.

What is the InChIKey of 2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-bromoanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol;4-methylbenzenesulfonic acid?

The InChIKey is LIGWFSXAGKXPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN5O2S.C7H8O3S/c22-15-10-13(26-21-20-16(23-12-24-21)6-7-27(20)8-9-28)4-5-18(15)29-17-2-1-3-19-14(17)11-25-30-19;1-6-2-4-7(5-3-6)11(8,9)10/h1-7,10-12,28H,8-9H2,(H,23,24,26);2-5H,1H3,(H,8,9,10).

What are the key properties of 2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-bromoanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol;4-methylbenzenesulfonic acid?

2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-bromoanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol;4-methylbenzenesulfonic acid has a molecular weight of 654.57 g/mol, XLogP of 6.57, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-bromoanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87522691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).