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

C31H35N7O3S — CID 142803404

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

2-(2,5-dimethylcyclohexa-2,4-dien-1-yl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide (PubChem CID 142803404) has the molecular formula C31H35N7O3S and a molecular weight of 585.73 g/mol. Its IUPAC name is 2-(2,5-dimethylcyclohexa-2,4-dien-1-yl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(2,5-dimethylcyclohexa-2,4-dien-1-yl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide
• PubChem CID: 142803404
• Molecular Formula: C31H35N7O3S
• Molecular Weight: 585.73 g/mol
• Exact Mass: 585.25
• IUPAC Name: 2-(2,5-dimethylcyclohexa-2,4-dien-1-yl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide
• SMILES: CC1=CC=C(C)C(CC(=O)Nc2nc3cc(N(C)c4ccnc(Nc5ccc(CS(C)(=O)=O)cc5)n4)ccc3n2C)C1
• InChI: InChI=1S/C31H35N7O3S/c1-20-6-7-21(2)23(16-20)17-29(39)36-31-34-26-18-25(12-13-27(26)38(31)4)37(3)28-14-15-32-30(35-28)33-24-10-8-22(9-11-24)19-42(5,40)41/h6-15,18,23H,16-17,19H2,1-5H3,(H,32,33,35)(H,34,36,39)
• InChIKey: HGVWFROXCUVJHD-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 122.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.73
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-(2,5-dimethylcyclohexa-2,4-dien-1-yl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide (CID 142803404) is 2-(2,5-dimethylcyclohexa-2,4-dien-1-yl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide.

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

The canonical SMILES for 2-(2,5-dimethylcyclohexa-2,4-dien-1-yl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide is CC1=CC=C(C)C(CC(=O)Nc2nc3cc(N(C)c4ccnc(Nc5ccc(CS(C)(=O)=O)cc5)n4)ccc3n2C)C1.

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

The InChIKey is HGVWFROXCUVJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O3S/c1-20-6-7-21(2)23(16-20)17-29(39)36-31-34-26-18-25(12-13-27(26)38(31)4)37(3)28-14-15-32-30(35-28)33-24-10-8-22(9-11-24)19-42(5,40)41/h6-15,18,23H,16-17,19H2,1-5H3,(H,32,33,35)(H,34,36,39).

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

2-(2,5-dimethylcyclohexa-2,4-dien-1-yl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide has a molecular weight of 585.73 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,5-dimethylcyclohexa-2,4-dien-1-yl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide is sourced from PubChem (CID 142803404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).