3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-pyridin-3-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid)

C32H27F6N7O6 — CID 117076997

About 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-pyridin-3-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid)

3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-pyridin-3-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117076997) has the molecular formula C32H27F6N7O6 and a molecular weight of 719.60 g/mol. Its IUPAC name is 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-pyridin-3-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-pyridin-3-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117076997
• Molecular Formula: C32H27F6N7O6
• Molecular Weight: 719.60 g/mol
• Exact Mass: 719.19
• IUPAC Name: 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-pyridin-3-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Nc1nccc(-c2ccc3nc(C4COc5ccc(C(=O)NCCc6cccnc6)cc5C4)[nH]c3c2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H25N7O2.2C2HF3O2/c29-28-32-11-8-22(35-28)18-3-5-23-24(14-18)34-26(33-23)21-13-20-12-19(4-6-25(20)37-16-21)27(36)31-10-7-17-2-1-9-30-15-17;2*3-2(4,5)1(6)7/h1-6,8-9,11-12,14-15,21H,7,10,13,16H2,(H,31,36)(H,33,34)(H2,29,32,35);2*(H,6,7)
• InChIKey: IPLUYXPVCOFECR-UHFFFAOYSA-N
• XLogP: 4.95
• 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	4.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-pyridin-3-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 117076997) is 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-pyridin-3-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-pyridin-3-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid) is Nc1nccc(-c2ccc3nc(C4COc5ccc(C(=O)NCCc6cccnc6)cc5C4)[nH]c3c2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

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

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

3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-pyridin-3-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 719.60 g/mol, XLogP of 4.95, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-pyridin-3-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117076997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).