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

C25H33BN4O4S — CID 86706935

IUPAC7-(4-methylphenyl)sulfonyl-4-(3-methylpiperidin-1-yl)-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(N4CCCC(C)C4)ncnc32)cc1
InChIInChI=1S/C25H33BN4O4S/c1-17-9-11-19(12-10-17)35(31,32)30-15-20(26-33-24(3,4)25(5,6)34-26)21-22(27-16-28-23(21)30)29-13-7-8-18(2)14-29/h9-12,15-16,18H,7-8,13-14H2,1-6H3
InChIKeyCFOSURHAGGGJBD-UHFFFAOYSA-N
MW496.44 g/mol
LogP3.51
Rot. Bonds4

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

7-(4-methylphenyl)sulfonyl-4-(3-methylpiperidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine (PubChem CID 86706935) has the molecular formula C25H33BN4O4S and a molecular weight of 496.44 g/mol. Its IUPAC name is 7-(4-methylphenyl)sulfonyl-4-(3-methylpiperidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-(4-methylphenyl)sulfonyl-4-(3-methylpiperidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine
PubChem CID86706935
Molecular FormulaC25H33BN4O4S
Molecular Weight496.44 g/mol
Exact Mass496.23
IUPAC Name7-(4-methylphenyl)sulfonyl-4-(3-methylpiperidin-1-yl)-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(N4CCCC(C)C4)ncnc32)cc1
InChIInChI=1S/C25H33BN4O4S/c1-17-9-11-19(12-10-17)35(31,32)30-15-20(26-33-24(3,4)25(5,6)34-26)21-22(27-16-28-23(21)30)29-13-7-8-18(2)14-29/h9-12,15-16,18H,7-8,13-14H2,1-6H3
InChIKeyCFOSURHAGGGJBD-UHFFFAOYSA-N
XLogP3.51
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 7-(4-methylphenyl)sulfonyl-4-(3-methylpiperidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-(4-methylphenyl)sulfonyl-4-(3-methylpiperidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine (CID 86706935) is 7-(4-methylphenyl)sulfonyl-4-(3-methylpiperidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-(4-methylphenyl)sulfonyl-4-(3-methylpiperidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-(4-methylphenyl)sulfonyl-4-(3-methylpiperidin-1-yl)-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(N4CCCC(C)C4)ncnc32)cc1.
What is the InChIKey of 7-(4-methylphenyl)sulfonyl-4-(3-methylpiperidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine?
The InChIKey is CFOSURHAGGGJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BN4O4S/c1-17-9-11-19(12-10-17)35(31,32)30-15-20(26-33-24(3,4)25(5,6)34-26)21-22(27-16-28-23(21)30)29-13-7-8-18(2)14-29/h9-12,15-16,18H,7-8,13-14H2,1-6H3.
What are the key properties of 7-(4-methylphenyl)sulfonyl-4-(3-methylpiperidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine?
7-(4-methylphenyl)sulfonyl-4-(3-methylpiperidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine has a molecular weight of 496.44 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)sulfonyl-4-(3-methylpiperidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 86706935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).