benzyl N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamate

C26H27N5O4S — CID 86731120

About benzyl N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamate

benzyl N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamate (PubChem CID 86731120) has the molecular formula C26H27N5O4S and a molecular weight of 505.60 g/mol. Its IUPAC name is benzyl N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamate
• PubChem CID: 86731120
• Molecular Formula: C26H27N5O4S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.18
• IUPAC Name: benzyl N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamate
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CC(NC(=O)OCc5ccccc5)C4)ncnc32)cc1
• InChI: InChI=1S/C26H27N5O4S/c1-18-8-10-22(11-9-18)36(33,34)31-13-12-23-24(27-17-28-25(23)31)30(2)21-14-20(15-21)29-26(32)35-16-19-6-4-3-5-7-19/h3-13,17,20-21H,14-16H2,1-2H3,(H,29,32)
• InChIKey: VFMZBNCRHHXIKL-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamate?

The IUPAC name of benzyl N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamate (CID 86731120) is benzyl N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamate.

What is the SMILES notation for benzyl N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamate?

The canonical SMILES for benzyl N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamate is Cc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CC(NC(=O)OCc5ccccc5)C4)ncnc32)cc1.

What is the InChIKey of benzyl N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamate?

The InChIKey is VFMZBNCRHHXIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4S/c1-18-8-10-22(11-9-18)36(33,34)31-13-12-23-24(27-17-28-25(23)31)30(2)21-14-20(15-21)29-26(32)35-16-19-6-4-3-5-7-19/h3-13,17,20-21H,14-16H2,1-2H3,(H,29,32).

What are the key properties of benzyl N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamate?

benzyl N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamate has a molecular weight of 505.60 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamate is sourced from PubChem (CID 86731120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).