2-(3,5-dichloroanilino)-1-[2-methyl-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone

C27H28Cl2N6O3S — CID 118906786

About 2-(3,5-dichloroanilino)-1-[2-methyl-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone

2-(3,5-dichloroanilino)-1-[2-methyl-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (PubChem CID 118906786) has the molecular formula C27H28Cl2N6O3S and a molecular weight of 587.53 g/mol. Its IUPAC name is 2-(3,5-dichloroanilino)-1-[2-methyl-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3,5-dichloroanilino)-1-[2-methyl-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
• PubChem CID: 118906786
• Molecular Formula: C27H28Cl2N6O3S
• Molecular Weight: 587.53 g/mol
• Exact Mass: 586.13
• IUPAC Name: 2-(3,5-dichloroanilino)-1-[2-methyl-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(NC4CCCN(C(=O)CNc5cc(Cl)cc(Cl)c5)C4C)ncnc32)cc1
• InChI: InChI=1S/C27H28Cl2N6O3S/c1-17-5-7-22(8-6-17)39(37,38)35-11-9-23-26(31-16-32-27(23)35)33-24-4-3-10-34(18(24)2)25(36)15-30-21-13-19(28)12-20(29)14-21/h5-9,11-14,16,18,24,30H,3-4,10,15H2,1-2H3,(H,31,32,33)
• InChIKey: CCWMNUDTPSEBSN-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.53
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloroanilino)-1-[2-methyl-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?

The IUPAC name of 2-(3,5-dichloroanilino)-1-[2-methyl-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (CID 118906786) is 2-(3,5-dichloroanilino)-1-[2-methyl-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-(3,5-dichloroanilino)-1-[2-methyl-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?

The canonical SMILES for 2-(3,5-dichloroanilino)-1-[2-methyl-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is Cc1ccc(S(=O)(=O)n2ccc3c(NC4CCCN(C(=O)CNc5cc(Cl)cc(Cl)c5)C4C)ncnc32)cc1.

What is the InChIKey of 2-(3,5-dichloroanilino)-1-[2-methyl-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?

The InChIKey is CCWMNUDTPSEBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N6O3S/c1-17-5-7-22(8-6-17)39(37,38)35-11-9-23-26(31-16-32-27(23)35)33-24-4-3-10-34(18(24)2)25(36)15-30-21-13-19(28)12-20(29)14-21/h5-9,11-14,16,18,24,30H,3-4,10,15H2,1-2H3,(H,31,32,33).

What are the key properties of 2-(3,5-dichloroanilino)-1-[2-methyl-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?

2-(3,5-dichloroanilino)-1-[2-methyl-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 587.53 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dichloroanilino)-1-[2-methyl-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 118906786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).