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

C27H26F4N6O4 — CID 117075972

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

3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117075972) has the molecular formula C27H26F4N6O4 and a molecular weight of 574.54 g/mol. Its IUPAC name is 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 117075972
• Molecular Formula: C27H26F4N6O4
• Molecular Weight: 574.54 g/mol
• Exact Mass: 574.20
• IUPAC Name: 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)CNC(=O)c1ccc2c(c1)CC(c1nc3c(F)cc(-c4ccnc(N)n4)cc3[nH]1)CO2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H25FN6O2.C2HF3O2/c1-13(2)11-29-24(33)14-3-4-21-16(7-14)8-17(12-34-21)23-30-20-10-15(9-18(26)22(20)32-23)19-5-6-28-25(27)31-19;3-2(4,5)1(6)7/h3-7,9-10,13,17H,8,11-12H2,1-2H3,(H,29,33)(H,30,32)(H2,27,28,31);(H,6,7)
• InChIKey: NRRWDUQJROLNMY-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 156.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.54
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid (CID 117075972) is 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid is CC(C)CNC(=O)c1ccc2c(c1)CC(c1nc3c(F)cc(-c4ccnc(N)n4)cc3[nH]1)CO2.O=C(O)C(F)(F)F.

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

The InChIKey is NRRWDUQJROLNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O2.C2HF3O2/c1-13(2)11-29-24(33)14-3-4-21-16(7-14)8-17(12-34-21)23-30-20-10-15(9-18(26)22(20)32-23)19-5-6-28-25(27)31-19;3-2(4,5)1(6)7/h3-7,9-10,13,17H,8,11-12H2,1-2H3,(H,29,33)(H,30,32)(H2,27,28,31);(H,6,7).

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

3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 574.54 g/mol, XLogP of 4.48, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117075972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).