2-(4-methoxyphenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide

C30H31N7O4S — CID 59674213

About 2-(4-methoxyphenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide

2-(4-methoxyphenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide (PubChem CID 59674213) has the molecular formula C30H31N7O4S and a molecular weight of 585.69 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-methoxyphenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide
• PubChem CID: 59674213
• Molecular Formula: C30H31N7O4S
• Molecular Weight: 585.69 g/mol
• Exact Mass: 585.22
• IUPAC Name: 2-(4-methoxyphenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide
• SMILES: COc1ccc(CC(=O)Nc2nc3cc(N(C)c4ccnc(Nc5ccc(CS(C)(=O)=O)cc5)n4)ccc3n2C)cc1
• InChI: InChI=1S/C30H31N7O4S/c1-36(27-15-16-31-29(34-27)32-22-9-5-21(6-10-22)19-42(4,39)40)23-11-14-26-25(18-23)33-30(37(26)2)35-28(38)17-20-7-12-24(41-3)13-8-20/h5-16,18H,17,19H2,1-4H3,(H,31,32,34)(H,33,35,38)
• InChIKey: WYTOGPONADMSOK-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 131.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.69
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide?

The IUPAC name of 2-(4-methoxyphenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide (CID 59674213) is 2-(4-methoxyphenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide.

What is the SMILES notation for 2-(4-methoxyphenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide?

The canonical SMILES for 2-(4-methoxyphenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide is COc1ccc(CC(=O)Nc2nc3cc(N(C)c4ccnc(Nc5ccc(CS(C)(=O)=O)cc5)n4)ccc3n2C)cc1.

What is the InChIKey of 2-(4-methoxyphenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide?

The InChIKey is WYTOGPONADMSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O4S/c1-36(27-15-16-31-29(34-27)32-22-9-5-21(6-10-22)19-42(4,39)40)23-11-14-26-25(18-23)33-30(37(26)2)35-28(38)17-20-7-12-24(41-3)13-8-20/h5-16,18H,17,19H2,1-4H3,(H,31,32,34)(H,33,35,38).

What are the key properties of 2-(4-methoxyphenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide?

2-(4-methoxyphenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide has a molecular weight of 585.69 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxyphenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide is sourced from PubChem (CID 59674213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).