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

C32H37Cl2N7O3S — CID 118906753

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

2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]ethanone (PubChem CID 118906753) has the molecular formula C32H37Cl2N7O3S and a molecular weight of 670.67 g/mol. Its IUPAC name is 2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]ethanone
• PubChem CID: 118906753
• Molecular Formula: C32H37Cl2N7O3S
• Molecular Weight: 670.67 g/mol
• Exact Mass: 669.21
• IUPAC Name: 2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]ethanone
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(N(CCN4CCCC4)C4CCCN(C(=O)CNc5cc(Cl)cc(Cl)c5)C4)ncnc32)cc1
• InChI: InChI=1S/C32H37Cl2N7O3S/c1-23-6-8-28(9-7-23)45(43,44)41-14-10-29-31(36-22-37-32(29)41)40(16-15-38-11-2-3-12-38)27-5-4-13-39(21-27)30(42)20-35-26-18-24(33)17-25(34)19-26/h6-10,14,17-19,22,27,35H,2-5,11-13,15-16,20-21H2,1H3
• InChIKey: QTGLCTJSDPBVMJ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 103.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.67
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]ethanone (CID 118906753) is 2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]ethanone.

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

The canonical SMILES for 2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]ethanone is Cc1ccc(S(=O)(=O)n2ccc3c(N(CCN4CCCC4)C4CCCN(C(=O)CNc5cc(Cl)cc(Cl)c5)C4)ncnc32)cc1.

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

The InChIKey is QTGLCTJSDPBVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2N7O3S/c1-23-6-8-28(9-7-23)45(43,44)41-14-10-29-31(36-22-37-32(29)41)40(16-15-38-11-2-3-12-38)27-5-4-13-39(21-27)30(42)20-35-26-18-24(33)17-25(34)19-26/h6-10,14,17-19,22,27,35H,2-5,11-13,15-16,20-21H2,1H3.

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

2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]ethanone has a molecular weight of 670.67 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 118906753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).