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4-Chloro-7-(phenylsulfonyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine

4-Chloro-7-(phenylsulfonyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine

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Molecular Formula:

C18H19BClN3O4S

Molecular Weight:

419.69

Product Information

Molecular Formula:

C18H19BClN3O4S

Molecular Weight:

419.69

Description

4-Chloro-7-(phenylsulfonyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine is a potent pharmaceutical compound used in the biomedical industry. Due to its ability to target specific molecular pathways involved in tumor growth and progression, it shows great potential in drug development for various diseases, especially cancer.

Synonyms

4-Chloro-7-(phenylsulfonyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine; 7-(benzenesulfonyl)-4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine; 4-Chloro-7-(phenylsulfonyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine

IUPAC Name

7-(benzenesulfonyl)-4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine

Canonical SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(N2S(=O)(=O)C4=CC=CC=C4)N=CN=C3Cl

InChI

InChI=1S/C18H19BClN3O4S/c1-17(2)18(3,4)27-19(26-17)14-10-13-15(20)21-11-22-16(13)23(14)28(24,25)12-8-6-5-7-9-12/h5-11H,1-4H3

InChI Key

ZKQYIEUZLLKOPZ-UHFFFAOYSA-N

Flash Point

Not applicable

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

419.0877851 g/mol

Monoisotopic Mass

419.0877851 g/mol

Topological Polar Surface Area

91.7Å²

Heavy Atom Count

Formal Charge

Complexity

679

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration _(start) × Volume _(start) = Concentration _(final) × Volume _(final)

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

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4-Chloro-7-(phenylsulfonyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine

Product Information

Computed Properties

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