2-[[5-chloro-2-[[4-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide

C28H37ClN8O2S — CID 58235864

About 2-[[5-chloro-2-[[4-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide

2-[[5-chloro-2-[[4-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 58235864) has the molecular formula C28H37ClN8O2S and a molecular weight of 585.18 g/mol. Its IUPAC name is 2-[[5-chloro-2-[[4-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[[4-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 58235864
• Molecular Formula: C28H37ClN8O2S
• Molecular Weight: 585.18 g/mol
• Exact Mass: 584.24
• IUPAC Name: 2-[[5-chloro-2-[[4-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
• SMILES: Cc1cc(N2CCC(N3CCCCC3)CC2)ncc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N(C)C)n1
• InChI: InChI=1S/C28H37ClN8O2S/c1-20-17-26(37-15-11-21(12-16-37)36-13-7-4-8-14-36)30-19-24(20)33-28-31-18-22(29)27(34-28)32-23-9-5-6-10-25(23)40(38,39)35(2)3/h5-6,9-10,17-19,21H,4,7-8,11-16H2,1-3H3,(H2,31,32,33,34)
• InChIKey: MHWFYZQXHZKMJO-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 106.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.18
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[[4-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 2-[[5-chloro-2-[[4-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 58235864) is 2-[[5-chloro-2-[[4-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 2-[[5-chloro-2-[[4-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 2-[[5-chloro-2-[[4-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is Cc1cc(N2CCC(N3CCCCC3)CC2)ncc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N(C)C)n1.

What is the InChIKey of 2-[[5-chloro-2-[[4-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?

The InChIKey is MHWFYZQXHZKMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN8O2S/c1-20-17-26(37-15-11-21(12-16-37)36-13-7-4-8-14-36)30-19-24(20)33-28-31-18-22(29)27(34-28)32-23-9-5-6-10-25(23)40(38,39)35(2)3/h5-6,9-10,17-19,21H,4,7-8,11-16H2,1-3H3,(H2,31,32,33,34).

What are the key properties of 2-[[5-chloro-2-[[4-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?

2-[[5-chloro-2-[[4-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 585.18 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[[4-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 58235864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).