N-[4-[6-[2-[[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-5-methoxyphenyl]-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]benzenesulfonamide

C45H42FN11O4S — CID 123523535

About N-[4-[6-[2-[[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-5-methoxyphenyl]-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]benzenesulfonamide

N-[4-[6-[2-[[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-5-methoxyphenyl]-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]benzenesulfonamide (PubChem CID 123523535) has the molecular formula C45H42FN11O4S and a molecular weight of 851.97 g/mol. Its IUPAC name is N-[4-[6-[2-[[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-5-methoxyphenyl]-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[6-[2-[[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-5-methoxyphenyl]-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]benzenesulfonamide
• PubChem CID: 123523535
• Molecular Formula: C45H42FN11O4S
• Molecular Weight: 851.97 g/mol
• Exact Mass: 851.31
• IUPAC Name: N-[4-[6-[2-[[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-5-methoxyphenyl]-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]benzenesulfonamide
• SMILES: CCOc1ccc(-c2nc(Nc3cnn(Cc4ccc(OC)cc4-c4nc(Nc5cnn(C)c5)nc(-c5ccc(NS(=O)(=O)c6ccccc6)cc5)c4C)c3)ncc2C)cc1F
• InChI: InChI=1S/C45H42FN11O4S/c1-6-61-40-19-15-31(20-39(40)46)41-28(2)22-47-44(52-41)50-35-24-49-57(27-35)25-32-14-18-36(60-5)21-38(32)43-29(3)42(53-45(54-43)51-34-23-48-56(4)26-34)30-12-16-33(17-13-30)55-62(58,59)37-10-8-7-9-11-37/h7-24,26-27,55H,6,25H2,1-5H3,(H,47,50,52)(H,51,53,54)
• InChIKey: GRIZRJKULSGVJL-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 175.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.97
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[2-[[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-5-methoxyphenyl]-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]benzenesulfonamide?

The IUPAC name of N-[4-[6-[2-[[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-5-methoxyphenyl]-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]benzenesulfonamide (CID 123523535) is N-[4-[6-[2-[[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-5-methoxyphenyl]-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]benzenesulfonamide.

What is the SMILES notation for N-[4-[6-[2-[[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-5-methoxyphenyl]-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]benzenesulfonamide?

The canonical SMILES for N-[4-[6-[2-[[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-5-methoxyphenyl]-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]benzenesulfonamide is CCOc1ccc(-c2nc(Nc3cnn(Cc4ccc(OC)cc4-c4nc(Nc5cnn(C)c5)nc(-c5ccc(NS(=O)(=O)c6ccccc6)cc5)c4C)c3)ncc2C)cc1F.

What is the InChIKey of N-[4-[6-[2-[[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-5-methoxyphenyl]-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]benzenesulfonamide?

The InChIKey is GRIZRJKULSGVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42FN11O4S/c1-6-61-40-19-15-31(20-39(40)46)41-28(2)22-47-44(52-41)50-35-24-49-57(27-35)25-32-14-18-36(60-5)21-38(32)43-29(3)42(53-45(54-43)51-34-23-48-56(4)26-34)30-12-16-33(17-13-30)55-62(58,59)37-10-8-7-9-11-37/h7-24,26-27,55H,6,25H2,1-5H3,(H,47,50,52)(H,51,53,54).

What are the key properties of N-[4-[6-[2-[[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-5-methoxyphenyl]-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]benzenesulfonamide?

N-[4-[6-[2-[[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-5-methoxyphenyl]-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]benzenesulfonamide has a molecular weight of 851.97 g/mol, XLogP of 8.70, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-[2-[[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-5-methoxyphenyl]-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 123523535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).