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

C32H27F6N7O6 — CID 117076975

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

2-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117076975) has the molecular formula C32H27F6N7O6 and a molecular weight of 719.60 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-(pyridin-3-ylmethyl)acetamide;bis(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-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117076975
• Molecular Formula: C32H27F6N7O6
• Molecular Weight: 719.60 g/mol
• Exact Mass: 719.19
• IUPAC Name: 2-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Nc1nccc(-c2ccc3nc(C4COc5ccc(CC(=O)NCc6cccnc6)cc5C4)[nH]c3c2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H25N7O2.2C2HF3O2/c29-28-31-9-7-22(35-28)19-4-5-23-24(13-19)34-27(33-23)21-12-20-10-17(3-6-25(20)37-16-21)11-26(36)32-15-18-2-1-8-30-14-18;2*3-2(4,5)1(6)7/h1-10,13-14,21H,11-12,15-16H2,(H,32,36)(H,33,34)(H2,29,31,35);2*(H,6,7)
• InChIKey: RBPUWIIVICKOMB-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 206.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.60
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-(pyridin-3-ylmethyl)acetamide;bis(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-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid) (CID 117076975) is 2-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(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-(pyridin-3-ylmethyl)acetamide;bis(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-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid) is Nc1nccc(-c2ccc3nc(C4COc5ccc(CC(=O)NCc6cccnc6)cc5C4)[nH]c3c2)n1.O=C(O)C(F)(F)F.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-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is RBPUWIIVICKOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O2.2C2HF3O2/c29-28-31-9-7-22(35-28)19-4-5-23-24(13-19)34-27(33-23)21-12-20-10-17(3-6-25(20)37-16-21)11-26(36)32-15-18-2-1-8-30-14-18;2*3-2(4,5)1(6)7/h1-10,13-14,21H,11-12,15-16H2,(H,32,36)(H,33,34)(H2,29,31,35);2*(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-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid)?

2-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 719.60 g/mol, XLogP of 4.84, 6 rotatable bonds, 5 hydrogen bond donors, and 9 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-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117076975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).