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

C19H22BN3O4S — CID 162353224

IUPAC7-benzylsulfonyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine
SMILESCC1(C)OB(c2ncc3ccn(S(=O)(=O)Cc4ccccc4)c3n2)OC1(C)C
InChIInChI=1S/C19H22BN3O4S/c1-18(2)19(3,4)27-20(26-18)17-21-12-15-10-11-23(16(15)22-17)28(24,25)13-14-8-6-5-7-9-14/h5-12H,13H2,1-4H3
InChIKeySVZZICFBRCPRSG-UHFFFAOYSA-N
MW399.28 g/mol
LogP2.11
Rot. Bonds4

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

7-benzylsulfonyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine (PubChem CID 162353224) has the molecular formula C19H22BN3O4S and a molecular weight of 399.28 g/mol. Its IUPAC name is 7-benzylsulfonyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-benzylsulfonyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine
PubChem CID162353224
Molecular FormulaC19H22BN3O4S
Molecular Weight399.28 g/mol
Exact Mass399.14
IUPAC Name7-benzylsulfonyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine
SMILESCC1(C)OB(c2ncc3ccn(S(=O)(=O)Cc4ccccc4)c3n2)OC1(C)C
InChIInChI=1S/C19H22BN3O4S/c1-18(2)19(3,4)27-20(26-18)17-21-12-15-10-11-23(16(15)22-17)28(24,25)13-14-8-6-5-7-9-14/h5-12H,13H2,1-4H3
InChIKeySVZZICFBRCPRSG-UHFFFAOYSA-N
XLogP2.11
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 52.11
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 7-benzylsulfonyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-benzylsulfonyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine (CID 162353224) is 7-benzylsulfonyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-benzylsulfonyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-benzylsulfonyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine is CC1(C)OB(c2ncc3ccn(S(=O)(=O)Cc4ccccc4)c3n2)OC1(C)C.
What is the InChIKey of 7-benzylsulfonyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine?
The InChIKey is SVZZICFBRCPRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BN3O4S/c1-18(2)19(3,4)27-20(26-18)17-21-12-15-10-11-23(16(15)22-17)28(24,25)13-14-8-6-5-7-9-14/h5-12H,13H2,1-4H3.
What are the key properties of 7-benzylsulfonyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine?
7-benzylsulfonyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine has a molecular weight of 399.28 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzylsulfonyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 162353224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).