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

C20H24BN3O4S — CID 140808666

IUPAC4-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)n2cc(B3OC(C)(C)C(C)(C)O3)c3c(C)ncnc32)cc1
InChIInChI=1S/C20H24BN3O4S/c1-13-7-9-15(10-8-13)29(25,26)24-11-16(17-14(2)22-12-23-18(17)24)21-27-19(3,4)20(5,6)28-21/h7-12H,1-6H3
InChIKeySSAHUBGGIWUHMA-UHFFFAOYSA-N
MW413.31 g/mol
LogP2.58
Rot. Bonds3

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

4-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine (PubChem CID 140808666) has the molecular formula C20H24BN3O4S and a molecular weight of 413.31 g/mol. Its IUPAC name is 4-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 Name4-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine
PubChem CID140808666
Molecular FormulaC20H24BN3O4S
Molecular Weight413.31 g/mol
Exact Mass413.16
IUPAC Name4-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)n2cc(B3OC(C)(C)C(C)(C)O3)c3c(C)ncnc32)cc1
InChIInChI=1S/C20H24BN3O4S/c1-13-7-9-15(10-8-13)29(25,26)24-11-16(17-14(2)22-12-23-18(17)24)21-27-19(3,4)20(5,6)28-21/h7-12H,1-6H3
InChIKeySSAHUBGGIWUHMA-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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Related Compounds

N-(2-hydroxy-2-methylpropyl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 24984297
1-(Toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridine
CID 1479966
1-(Phenylsulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
CID 45588137
1-Tosyl-1H-pyrrolo(2,3-B)pyridine-4-boronic acid pinacol ester
CID 49758926
4-iodo-7-[(4-methylphenyl)sulfonyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 58691740
5-fluoro-1-((4-methylphenyl)sulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo(2,3-b)pyridine
CID 67285690
(5-Cyano-1-tosyl-1H-pyrrolo[2,3-b]pyridin-3-yl)boronic acid pinacol ester
CID 118998185
4-[1-[4-(Trifluoromethyl)phenyl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 137657325
4-(dimethylamino)-N-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-1-carboxamide
CID 155808104
1-Tosyl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
CID 138984260
1H-Pyrrolo[2,3-B]pyridine, 3-methyl-1-[(4-methylphenyl)sulfonyl]-
CID 22477641
1-(Benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridine
CID 19703007

Frequently Asked Questions

What is the IUPAC name of 4-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 4-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine (CID 140808666) is 4-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 4-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 4-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)n2cc(B3OC(C)(C)C(C)(C)O3)c3c(C)ncnc32)cc1.
What is the InChIKey of 4-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 SSAHUBGGIWUHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BN3O4S/c1-13-7-9-15(10-8-13)29(25,26)24-11-16(17-14(2)22-12-23-18(17)24)21-27-19(3,4)20(5,6)28-21/h7-12H,1-6H3.
What are the key properties of 4-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine?
4-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 4-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 140808666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).