2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-(2-pyridin-3-ylethyl)acetamide;bis(2,2,2-trifluoroacetic acid)

C32H29F6N7O6 — CID 117076940

About 2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-(2-pyridin-3-ylethyl)acetamide;bis(2,2,2-trifluoroacetic acid)

2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-(2-pyridin-3-ylethyl)acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117076940) has the molecular formula C32H29F6N7O6 and a molecular weight of 721.62 g/mol. Its IUPAC name is 2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-(2-pyridin-3-ylethyl)acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-(2-pyridin-3-ylethyl)acetamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117076940
• Molecular Formula: C32H29F6N7O6
• Molecular Weight: 721.62 g/mol
• Exact Mass: 721.21
• IUPAC Name: 2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-(2-pyridin-3-ylethyl)acetamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Nc1nccc(-c2ccc3nc(CCOc4ccc(CC(=O)NCCc5cccnc5)cc4)[nH]c3c2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H27N7O2.2C2HF3O2/c29-28-32-14-10-23(35-28)21-5-8-24-25(17-21)34-26(33-24)11-15-37-22-6-3-19(4-7-22)16-27(36)31-13-9-20-2-1-12-30-18-20;2*3-2(4,5)1(6)7/h1-8,10,12,14,17-18H,9,11,13,15-16H2,(H,31,36)(H,33,34)(H2,29,32,35);2*(H,6,7)
• InChIKey: RPCKQVNIWZWTOM-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 206.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	721.62
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-(2-pyridin-3-ylethyl)acetamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-(2-pyridin-3-ylethyl)acetamide;bis(2,2,2-trifluoroacetic acid) (CID 117076940) is 2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-(2-pyridin-3-ylethyl)acetamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-(2-pyridin-3-ylethyl)acetamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-(2-pyridin-3-ylethyl)acetamide;bis(2,2,2-trifluoroacetic acid) is Nc1nccc(-c2ccc3nc(CCOc4ccc(CC(=O)NCCc5cccnc5)cc4)[nH]c3c2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-(2-pyridin-3-ylethyl)acetamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is RPCKQVNIWZWTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O2.2C2HF3O2/c29-28-32-14-10-23(35-28)21-5-8-24-25(17-21)34-26(33-24)11-15-37-22-6-3-19(4-7-22)16-27(36)31-13-9-20-2-1-12-30-18-20;2*3-2(4,5)1(6)7/h1-8,10,12,14,17-18H,9,11,13,15-16H2,(H,31,36)(H,33,34)(H2,29,32,35);2*(H,6,7).

What are the key properties of 2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-(2-pyridin-3-ylethyl)acetamide;bis(2,2,2-trifluoroacetic acid)?

2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-(2-pyridin-3-ylethyl)acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 721.62 g/mol, XLogP of 4.79, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-(2-pyridin-3-ylethyl)acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117076940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).