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

C26H27FN6O3S — CID 118890636

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

2-(4-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (PubChem CID 118890636) has the molecular formula C26H27FN6O3S and a molecular weight of 522.61 g/mol. Its IUPAC name is 2-(4-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
• PubChem CID: 118890636
• Molecular Formula: C26H27FN6O3S
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.18
• IUPAC Name: 2-(4-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCN(C(=O)CNc5ccc(F)cc5)C4)ncnc32)cc1
• InChI: InChI=1S/C26H27FN6O3S/c1-18-4-10-22(11-5-18)37(35,36)33-14-12-23-25(29-17-30-26(23)33)31-21-3-2-13-32(16-21)24(34)15-28-20-8-6-19(27)7-9-20/h4-12,14,17,21,28H,2-3,13,15-16H2,1H3,(H,29,30,31)/t21-/m0/s1
• InChIKey: WIEWLDZTFDQTNG-NRFANRHFSA-N
• XLogP: 3.63
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-(4-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (CID 118890636) is 2-(4-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.

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

The canonical SMILES for 2-(4-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCN(C(=O)CNc5ccc(F)cc5)C4)ncnc32)cc1.

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

The InChIKey is WIEWLDZTFDQTNG-NRFANRHFSA-N. The full InChI is InChI=1S/C26H27FN6O3S/c1-18-4-10-22(11-5-18)37(35,36)33-14-12-23-25(29-17-30-26(23)33)31-21-3-2-13-32(16-21)24(34)15-28-20-8-6-19(27)7-9-20/h4-12,14,17,21,28H,2-3,13,15-16H2,1H3,(H,29,30,31)/t21-/m0/s1.

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

2-(4-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 522.61 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 118890636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).