1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-(2-piperidin-1-ylsulfonylanilino)ethanone

C31H37N7O5S2 — CID 118890516

About 1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-(2-piperidin-1-ylsulfonylanilino)ethanone

1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-(2-piperidin-1-ylsulfonylanilino)ethanone (PubChem CID 118890516) has the molecular formula C31H37N7O5S2 and a molecular weight of 651.82 g/mol. Its IUPAC name is 1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-(2-piperidin-1-ylsulfonylanilino)ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-(2-piperidin-1-ylsulfonylanilino)ethanone
• PubChem CID: 118890516
• Molecular Formula: C31H37N7O5S2
• Molecular Weight: 651.82 g/mol
• Exact Mass: 651.23
• IUPAC Name: 1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-(2-piperidin-1-ylsulfonylanilino)ethanone
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCN(C(=O)CNc5ccccc5S(=O)(=O)N5CCCCC5)C4)ncnc32)cc1
• InChI: InChI=1S/C31H37N7O5S2/c1-23-11-13-25(14-12-23)44(40,41)38-19-15-26-30(33-22-34-31(26)38)35-24-8-7-16-36(21-24)29(39)20-32-27-9-3-4-10-28(27)45(42,43)37-17-5-2-6-18-37/h3-4,9-15,19,22,24,32H,2,5-8,16-18,20-21H2,1H3,(H,33,34,35)/t24-/m0/s1
• InChIKey: RMWZZQFQARFJCT-DEOSSOPVSA-N
• XLogP: 3.67
• TPSA: 146.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.82
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-(2-piperidin-1-ylsulfonylanilino)ethanone?

The IUPAC name of 1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-(2-piperidin-1-ylsulfonylanilino)ethanone (CID 118890516) is 1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-(2-piperidin-1-ylsulfonylanilino)ethanone.

What is the SMILES notation for 1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-(2-piperidin-1-ylsulfonylanilino)ethanone?

The canonical SMILES for 1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-(2-piperidin-1-ylsulfonylanilino)ethanone is Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCN(C(=O)CNc5ccccc5S(=O)(=O)N5CCCCC5)C4)ncnc32)cc1.

What is the InChIKey of 1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-(2-piperidin-1-ylsulfonylanilino)ethanone?

The InChIKey is RMWZZQFQARFJCT-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H37N7O5S2/c1-23-11-13-25(14-12-23)44(40,41)38-19-15-26-30(33-22-34-31(26)38)35-24-8-7-16-36(21-24)29(39)20-32-27-9-3-4-10-28(27)45(42,43)37-17-5-2-6-18-37/h3-4,9-15,19,22,24,32H,2,5-8,16-18,20-21H2,1H3,(H,33,34,35)/t24-/m0/s1.

What are the key properties of 1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-(2-piperidin-1-ylsulfonylanilino)ethanone?

1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-(2-piperidin-1-ylsulfonylanilino)ethanone has a molecular weight of 651.82 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-(2-piperidin-1-ylsulfonylanilino)ethanone is sourced from PubChem (CID 118890516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).