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

C28H23ClFN5O5S2 — CID 87522259

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

2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloro-5-fluoroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol;4-methylbenzenesulfonic acid (PubChem CID 87522259) has the molecular formula C28H23ClFN5O5S2 and a molecular weight of 628.11 g/mol. Its IUPAC name is 2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloro-5-fluoroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloro-5-fluoroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol;4-methylbenzenesulfonic acid
• PubChem CID: 87522259
• Molecular Formula: C28H23ClFN5O5S2
• Molecular Weight: 628.11 g/mol
• Exact Mass: 627.08
• IUPAC Name: 2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloro-5-fluoroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol;4-methylbenzenesulfonic acid
• SMILES: Cc1ccc(S(=O)(=O)O)cc1.OCCn1ccc2ncnc(Nc3cc(F)c(Oc4cccc5sncc45)c(Cl)c3)c21
• InChI: InChI=1S/C21H15ClFN5O2S.C7H8O3S/c22-14-8-12(27-21-19-16(24-11-25-21)4-5-28(19)6-7-29)9-15(23)20(14)30-17-2-1-3-18-13(17)10-26-31-18;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,8-11,29H,6-7H2,(H,24,25,27);2-5H,1H3,(H,8,9,10)
• InChIKey: CKIRFKCZFOWERQ-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 139.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.11
LogP ≤ 5	6.60
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-chloro-5-fluoroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol;4-methylbenzenesulfonic acid?

The IUPAC name of 2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloro-5-fluoroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol;4-methylbenzenesulfonic acid (CID 87522259) is 2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloro-5-fluoroanilino]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-chloro-5-fluoroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol;4-methylbenzenesulfonic acid?

The canonical SMILES for 2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloro-5-fluoroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.OCCn1ccc2ncnc(Nc3cc(F)c(Oc4cccc5sncc45)c(Cl)c3)c21.

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

The InChIKey is CKIRFKCZFOWERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN5O2S.C7H8O3S/c22-14-8-12(27-21-19-16(24-11-25-21)4-5-28(19)6-7-29)9-15(23)20(14)30-17-2-1-3-18-13(17)10-26-31-18;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,8-11,29H,6-7H2,(H,24,25,27);2-5H,1H3,(H,8,9,10).

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

2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloro-5-fluoroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol;4-methylbenzenesulfonic acid has a molecular weight of 628.11 g/mol, XLogP of 6.60, 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-chloro-5-fluoroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87522259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).