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

C28H37ClN8O2S — CID 58235890

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

2-[[5-chloro-2-[[2-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 58235890) has the molecular formula C28H37ClN8O2S and a molecular weight of 585.18 g/mol. Its IUPAC name is 2-[[5-chloro-2-[[2-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-[[2-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 58235890
• Molecular Formula: C28H37ClN8O2S
• Molecular Weight: 585.18 g/mol
• Exact Mass: 584.24
• IUPAC Name: 2-[[5-chloro-2-[[2-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
• SMILES: Cc1nc(N2CCC(N3CCCCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N(C)C)n1
• InChI: InChI=1S/C28H37ClN8O2S/c1-20-23(11-12-26(31-20)37-17-13-21(14-18-37)36-15-7-4-8-16-36)33-28-30-19-22(29)27(34-28)32-24-9-5-6-10-25(24)40(38,39)35(2)3/h5-6,9-12,19,21H,4,7-8,13-18H2,1-3H3,(H2,30,32,33,34)
• InChIKey: CPEYCWZHMNEOLW-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-[[2-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-[[2-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 58235890) is 2-[[5-chloro-2-[[2-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-[[2-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-[[2-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is Cc1nc(N2CCC(N3CCCCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N(C)C)n1.

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

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

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

2-[[5-chloro-2-[[2-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-[[2-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 58235890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).