2-(5-bromo-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide

C25H25BrN6O — CID 156868185

About 2-(5-bromo-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide

2-(5-bromo-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide (PubChem CID 156868185) has the molecular formula C25H25BrN6O and a molecular weight of 505.42 g/mol. Its IUPAC name is 2-(5-bromo-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(5-bromo-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
• PubChem CID: 156868185
• Molecular Formula: C25H25BrN6O
• Molecular Weight: 505.42 g/mol
• Exact Mass: 504.13
• IUPAC Name: 2-(5-bromo-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
• SMILES: Cc1cc(Nc2ccc(NC(=O)Cc3c[nH]c4ccc(Br)cc34)cc2)nc(N2CCCC2)n1
• InChI: InChI=1S/C25H25BrN6O/c1-16-12-23(31-25(28-16)32-10-2-3-11-32)29-19-5-7-20(8-6-19)30-24(33)13-17-15-27-22-9-4-18(26)14-21(17)22/h4-9,12,14-15,27H,2-3,10-11,13H2,1H3,(H,30,33)(H,28,29,31)
• InChIKey: KQZFMLUNJRBGOQ-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.42
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide?

The IUPAC name of 2-(5-bromo-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide (CID 156868185) is 2-(5-bromo-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide.

What is the SMILES notation for 2-(5-bromo-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide?

The canonical SMILES for 2-(5-bromo-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide is Cc1cc(Nc2ccc(NC(=O)Cc3c[nH]c4ccc(Br)cc34)cc2)nc(N2CCCC2)n1.

What is the InChIKey of 2-(5-bromo-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide?

The InChIKey is KQZFMLUNJRBGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN6O/c1-16-12-23(31-25(28-16)32-10-2-3-11-32)29-19-5-7-20(8-6-19)30-24(33)13-17-15-27-22-9-4-18(26)14-21(17)22/h4-9,12,14-15,27H,2-3,10-11,13H2,1H3,(H,30,33)(H,28,29,31).

What are the key properties of 2-(5-bromo-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide?

2-(5-bromo-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide has a molecular weight of 505.42 g/mol, XLogP of 5.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide is sourced from PubChem (CID 156868185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).