3-[(4-chloropyrimidin-2-yl)methyl]-N,N-dimethylbenzenesulfonamide;4,5-dimethyl-2-pyridin-2-ylpyrazol-3-amine;3-[[4-[(4,5-dimethyl-2-pyridin-2-ylpyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide

C46H51ClN14O4S2 — CID 158179525

About 3-[(4-chloropyrimidin-2-yl)methyl]-N,N-dimethylbenzenesulfonamide;4,5-dimethyl-2-pyridin-2-ylpyrazol-3-amine;3-[[4-[(4,5-dimethyl-2-pyridin-2-ylpyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide

3-[(4-chloropyrimidin-2-yl)methyl]-N,N-dimethylbenzenesulfonamide;4,5-dimethyl-2-pyridin-2-ylpyrazol-3-amine;3-[[4-[(4,5-dimethyl-2-pyridin-2-ylpyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 158179525) has the molecular formula C46H51ClN14O4S2 and a molecular weight of 963.59 g/mol. Its IUPAC name is 3-[(4-chloropyrimidin-2-yl)methyl]-N,N-dimethylbenzenesulfonamide;4,5-dimethyl-2-pyridin-2-ylpyrazol-3-amine;3-[[4-[(4,5-dimethyl-2-pyridin-2-ylpyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[(4-chloropyrimidin-2-yl)methyl]-N,N-dimethylbenzenesulfonamide;4,5-dimethyl-2-pyridin-2-ylpyrazol-3-amine;3-[[4-[(4,5-dimethyl-2-pyridin-2-ylpyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 158179525
• Molecular Formula: C46H51ClN14O4S2
• Molecular Weight: 963.59 g/mol
• Exact Mass: 962.33
• IUPAC Name: 3-[(4-chloropyrimidin-2-yl)methyl]-N,N-dimethylbenzenesulfonamide;4,5-dimethyl-2-pyridin-2-ylpyrazol-3-amine;3-[[4-[(4,5-dimethyl-2-pyridin-2-ylpyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide
• SMILES: CN(C)S(=O)(=O)c1cccc(Cc2nccc(Cl)n2)c1.Cc1nn(-c2ccccn2)c(N)c1C.Cc1nn(-c2ccccn2)c(Nc2ccnc(Cc3cccc(S(=O)(=O)N(C)C)c3)n2)c1C
• InChI: InChI=1S/C23H25N7O2S.C13H14ClN3O2S.C10H12N4/c1-16-17(2)28-30(22-10-5-6-12-25-22)23(16)27-20-11-13-24-21(26-20)15-18-8-7-9-19(14-18)33(31,32)29(3)4;1-17(2)20(18,19)11-5-3-4-10(8-11)9-13-15-7-6-12(14)16-13;1-7-8(2)13-14(10(7)11)9-5-3-4-6-12-9/h5-14H,15H2,1-4H3,(H,24,26,27);3-8H,9H2,1-2H3;3-6H,11H2,1-2H3
• InChIKey: FYKGRWYIQJJWEK-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 225.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.59
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloropyrimidin-2-yl)methyl]-N,N-dimethylbenzenesulfonamide;4,5-dimethyl-2-pyridin-2-ylpyrazol-3-amine;3-[[4-[(4,5-dimethyl-2-pyridin-2-ylpyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 3-[(4-chloropyrimidin-2-yl)methyl]-N,N-dimethylbenzenesulfonamide;4,5-dimethyl-2-pyridin-2-ylpyrazol-3-amine;3-[[4-[(4,5-dimethyl-2-pyridin-2-ylpyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide (CID 158179525) is 3-[(4-chloropyrimidin-2-yl)methyl]-N,N-dimethylbenzenesulfonamide;4,5-dimethyl-2-pyridin-2-ylpyrazol-3-amine;3-[[4-[(4,5-dimethyl-2-pyridin-2-ylpyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 3-[(4-chloropyrimidin-2-yl)methyl]-N,N-dimethylbenzenesulfonamide;4,5-dimethyl-2-pyridin-2-ylpyrazol-3-amine;3-[[4-[(4,5-dimethyl-2-pyridin-2-ylpyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 3-[(4-chloropyrimidin-2-yl)methyl]-N,N-dimethylbenzenesulfonamide;4,5-dimethyl-2-pyridin-2-ylpyrazol-3-amine;3-[[4-[(4,5-dimethyl-2-pyridin-2-ylpyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(Cc2nccc(Cl)n2)c1.Cc1nn(-c2ccccn2)c(N)c1C.Cc1nn(-c2ccccn2)c(Nc2ccnc(Cc3cccc(S(=O)(=O)N(C)C)c3)n2)c1C.

What is the InChIKey of 3-[(4-chloropyrimidin-2-yl)methyl]-N,N-dimethylbenzenesulfonamide;4,5-dimethyl-2-pyridin-2-ylpyrazol-3-amine;3-[[4-[(4,5-dimethyl-2-pyridin-2-ylpyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide?

The InChIKey is FYKGRWYIQJJWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2S.C13H14ClN3O2S.C10H12N4/c1-16-17(2)28-30(22-10-5-6-12-25-22)23(16)27-20-11-13-24-21(26-20)15-18-8-7-9-19(14-18)33(31,32)29(3)4;1-17(2)20(18,19)11-5-3-4-10(8-11)9-13-15-7-6-12(14)16-13;1-7-8(2)13-14(10(7)11)9-5-3-4-6-12-9/h5-14H,15H2,1-4H3,(H,24,26,27);3-8H,9H2,1-2H3;3-6H,11H2,1-2H3.

What are the key properties of 3-[(4-chloropyrimidin-2-yl)methyl]-N,N-dimethylbenzenesulfonamide;4,5-dimethyl-2-pyridin-2-ylpyrazol-3-amine;3-[[4-[(4,5-dimethyl-2-pyridin-2-ylpyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide?

3-[(4-chloropyrimidin-2-yl)methyl]-N,N-dimethylbenzenesulfonamide;4,5-dimethyl-2-pyridin-2-ylpyrazol-3-amine;3-[[4-[(4,5-dimethyl-2-pyridin-2-ylpyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 963.59 g/mol, XLogP of 6.70, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chloropyrimidin-2-yl)methyl]-N,N-dimethylbenzenesulfonamide;4,5-dimethyl-2-pyridin-2-ylpyrazol-3-amine;3-[[4-[(4,5-dimethyl-2-pyridin-2-ylpyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 158179525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).