2-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-N-(2-methylpropyl)acetamide;2,2,2-trifluoroacetic acid

C28H29F3N6O4 — CID 117076576

About 2-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-N-(2-methylpropyl)acetamide;2,2,2-trifluoroacetic acid

2-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-N-(2-methylpropyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 117076576) has the molecular formula C28H29F3N6O4 and a molecular weight of 570.57 g/mol. Its IUPAC name is 2-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-N-(2-methylpropyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-N-(2-methylpropyl)acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 117076576
• Molecular Formula: C28H29F3N6O4
• Molecular Weight: 570.57 g/mol
• Exact Mass: 570.22
• IUPAC Name: 2-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-N-(2-methylpropyl)acetamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)CNC(=O)Cc1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H28N6O2.C2HF3O2/c1-15(2)13-29-24(33)10-16-3-6-23-18(9-16)11-19(14-34-23)25-30-21-5-4-17(12-22(21)31-25)20-7-8-28-26(27)32-20;3-2(4,5)1(6)7/h3-9,12,15,19H,10-11,13-14H2,1-2H3,(H,29,33)(H,30,31)(H2,27,28,32);(H,6,7)
• InChIKey: KCPIECLZLDSYLV-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 156.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.57
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-N-(2-methylpropyl)acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-N-(2-methylpropyl)acetamide;2,2,2-trifluoroacetic acid (CID 117076576) is 2-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-N-(2-methylpropyl)acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-N-(2-methylpropyl)acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-N-(2-methylpropyl)acetamide;2,2,2-trifluoroacetic acid is CC(C)CNC(=O)Cc1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-N-(2-methylpropyl)acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is KCPIECLZLDSYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2.C2HF3O2/c1-15(2)13-29-24(33)10-16-3-6-23-18(9-16)11-19(14-34-23)25-30-21-5-4-17(12-22(21)31-25)20-7-8-28-26(27)32-20;3-2(4,5)1(6)7/h3-9,12,15,19H,10-11,13-14H2,1-2H3,(H,29,33)(H,30,31)(H2,27,28,32);(H,6,7).

What are the key properties of 2-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-N-(2-methylpropyl)acetamide;2,2,2-trifluoroacetic acid?

2-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-N-(2-methylpropyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 570.57 g/mol, XLogP of 4.27, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-N-(2-methylpropyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).