4-[4-(dimethylamino)butanoylamino]-N-[3-[[5-methyl-4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide

C33H35N7O2 — CID 154953460

About 4-[4-(dimethylamino)butanoylamino]-N-[3-[[5-methyl-4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide

4-[4-(dimethylamino)butanoylamino]-N-[3-[[5-methyl-4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide (PubChem CID 154953460) has the molecular formula C33H35N7O2 and a molecular weight of 561.69 g/mol. Its IUPAC name is 4-[4-(dimethylamino)butanoylamino]-N-[3-[[5-methyl-4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-(dimethylamino)butanoylamino]-N-[3-[[5-methyl-4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide
• PubChem CID: 154953460
• Molecular Formula: C33H35N7O2
• Molecular Weight: 561.69 g/mol
• Exact Mass: 561.29
• IUPAC Name: 4-[4-(dimethylamino)butanoylamino]-N-[3-[[5-methyl-4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide
• SMILES: Cc1cnc(Nc2cccc(NC(=O)c3ccc(NC(=O)CCCN(C)C)cc3)c2)nc1-c1c[nH]c2cccc(C)c12
• InChI: InChI=1S/C33H35N7O2/c1-21-8-5-11-28-30(21)27(20-34-28)31-22(2)19-35-33(39-31)38-26-10-6-9-25(18-26)37-32(42)23-13-15-24(16-14-23)36-29(41)12-7-17-40(3)4/h5-6,8-11,13-16,18-20,34H,7,12,17H2,1-4H3,(H,36,41)(H,37,42)(H,35,38,39)
• InChIKey: CWRJSOVFSYLLJY-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 115.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.69
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)butanoylamino]-N-[3-[[5-methyl-4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide?

The IUPAC name of 4-[4-(dimethylamino)butanoylamino]-N-[3-[[5-methyl-4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide (CID 154953460) is 4-[4-(dimethylamino)butanoylamino]-N-[3-[[5-methyl-4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide.

What is the SMILES notation for 4-[4-(dimethylamino)butanoylamino]-N-[3-[[5-methyl-4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide?

The canonical SMILES for 4-[4-(dimethylamino)butanoylamino]-N-[3-[[5-methyl-4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide is Cc1cnc(Nc2cccc(NC(=O)c3ccc(NC(=O)CCCN(C)C)cc3)c2)nc1-c1c[nH]c2cccc(C)c12.

What is the InChIKey of 4-[4-(dimethylamino)butanoylamino]-N-[3-[[5-methyl-4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide?

The InChIKey is CWRJSOVFSYLLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O2/c1-21-8-5-11-28-30(21)27(20-34-28)31-22(2)19-35-33(39-31)38-26-10-6-9-25(18-26)37-32(42)23-13-15-24(16-14-23)36-29(41)12-7-17-40(3)4/h5-6,8-11,13-16,18-20,34H,7,12,17H2,1-4H3,(H,36,41)(H,37,42)(H,35,38,39).

What are the key properties of 4-[4-(dimethylamino)butanoylamino]-N-[3-[[5-methyl-4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide?

4-[4-(dimethylamino)butanoylamino]-N-[3-[[5-methyl-4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide has a molecular weight of 561.69 g/mol, XLogP of 6.52, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(dimethylamino)butanoylamino]-N-[3-[[5-methyl-4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 154953460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).