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

C33H39Cl2N7O3S — CID 118906751

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

2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-piperidin-1-ylethyl)amino]piperidin-1-yl]ethanone (PubChem CID 118906751) has the molecular formula C33H39Cl2N7O3S and a molecular weight of 684.69 g/mol. Its IUPAC name is 2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-piperidin-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-piperidin-1-ylethyl)amino]piperidin-1-yl]ethanone
• PubChem CID: 118906751
• Molecular Formula: C33H39Cl2N7O3S
• Molecular Weight: 684.69 g/mol
• Exact Mass: 683.22
• IUPAC Name: 2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-piperidin-1-ylethyl)amino]piperidin-1-yl]ethanone
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(N(CCN4CCCCC4)C4CCCN(C(=O)CNc5cc(Cl)cc(Cl)c5)C4)ncnc32)cc1
• InChI: InChI=1S/C33H39Cl2N7O3S/c1-24-7-9-29(10-8-24)46(44,45)42-15-11-30-32(37-23-38-33(30)42)41(17-16-39-12-3-2-4-13-39)28-6-5-14-40(22-28)31(43)21-36-27-19-25(34)18-26(35)20-27/h7-11,15,18-20,23,28,36H,2-6,12-14,16-17,21-22H2,1H3
• InChIKey: FGGPVMNYQTWTST-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 103.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.69
LogP ≤ 5	5.68
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-piperidin-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-piperidin-1-ylethyl)amino]piperidin-1-yl]ethanone (CID 118906751) is 2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-piperidin-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-piperidin-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-piperidin-1-ylethyl)amino]piperidin-1-yl]ethanone is Cc1ccc(S(=O)(=O)n2ccc3c(N(CCN4CCCCC4)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-piperidin-1-ylethyl)amino]piperidin-1-yl]ethanone?

The InChIKey is FGGPVMNYQTWTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39Cl2N7O3S/c1-24-7-9-29(10-8-24)46(44,45)42-15-11-30-32(37-23-38-33(30)42)41(17-16-39-12-3-2-4-13-39)28-6-5-14-40(22-28)31(43)21-36-27-19-25(34)18-26(35)20-27/h7-11,15,18-20,23,28,36H,2-6,12-14,16-17,21-22H2,1H3.

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

2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-piperidin-1-ylethyl)amino]piperidin-1-yl]ethanone has a molecular weight of 684.69 g/mol, XLogP of 5.68, 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-piperidin-1-ylethyl)amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 118906751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).