6-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine

C20H24BN3O4S — CID 126970599

IUPAC6-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine
SMILESCc1ccc(S(=O)(=O)n2c(C)c(B3OC(C)(C)C(C)(C)O3)c3cncnc32)cc1
InChIInChI=1S/C20H24BN3O4S/c1-13-7-9-15(10-8-13)29(25,26)24-14(2)17(16-11-22-12-23-18(16)24)21-27-19(3,4)20(5,6)28-21/h7-12H,1-6H3
InChIKeyXVNHRULECTVBLX-UHFFFAOYSA-N
MW413.31 g/mol
LogP2.58
Rot. Bonds3

About 6-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine

6-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine (PubChem CID 126970599) has the molecular formula C20H24BN3O4S and a molecular weight of 413.31 g/mol. Its IUPAC name is 6-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine
PubChem CID126970599
Molecular FormulaC20H24BN3O4S
Molecular Weight413.31 g/mol
Exact Mass413.16
IUPAC Name6-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine
SMILESCc1ccc(S(=O)(=O)n2c(C)c(B3OC(C)(C)C(C)(C)O3)c3cncnc32)cc1
InChIInChI=1S/C20H24BN3O4S/c1-13-7-9-15(10-8-13)29(25,26)24-14(2)17(16-11-22-12-23-18(16)24)21-27-19(3,4)20(5,6)28-21/h7-12H,1-6H3
InChIKeyXVNHRULECTVBLX-UHFFFAOYSA-N
XLogP2.58
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 6-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine (CID 126970599) is 6-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 6-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 6-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine is Cc1ccc(S(=O)(=O)n2c(C)c(B3OC(C)(C)C(C)(C)O3)c3cncnc32)cc1.
What is the InChIKey of 6-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine?
The InChIKey is XVNHRULECTVBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BN3O4S/c1-13-7-9-15(10-8-13)29(25,26)24-14(2)17(16-11-22-12-23-18(16)24)21-27-19(3,4)20(5,6)28-21/h7-12H,1-6H3.
What are the key properties of 6-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine?
6-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine has a molecular weight of 413.31 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 126970599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).