2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;methanol

C43H42F2N10O5 — CID 161014678

About 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;methanol

2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;methanol (PubChem CID 161014678) has the molecular formula C43H42F2N10O5 and a molecular weight of 816.87 g/mol. Its IUPAC name is 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;methanol.

Molecular Properties

• Compound Name: 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;methanol
• PubChem CID: 161014678
• Molecular Formula: C43H42F2N10O5
• Molecular Weight: 816.87 g/mol
• Exact Mass: 816.33
• IUPAC Name: 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;methanol
• SMILES: CCc1ncc2c(n1)CN(C(=O)Cc1nc(-c3ccc(F)cc3)ccc1N)C2.CCc1ncc2c(n1)CN(C(=O)Cc1nc(-c3ccc(F)cc3)ccc1[N+](=O)[O-])C2.CO
• InChI: InChI=1S/C21H18FN5O3.C21H20FN5O.CH4O/c1-2-20-23-10-14-11-26(12-18(14)25-20)21(28)9-17-19(27(29)30)8-7-16(24-17)13-3-5-15(22)6-4-13;1-2-20-24-10-14-11-27(12-19(14)26-20)21(28)9-18-16(23)7-8-17(25-18)13-3-5-15(22)6-4-13;1-2/h3-8,10H,2,9,11-12H2,1H3;3-8,10H,2,9,11-12,23H2,1H3;2H,1H3
• InChIKey: TXOMQNIVAJONHP-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 207.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.87
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;methanol?

The IUPAC name of 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;methanol (CID 161014678) is 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;methanol.

What is the SMILES notation for 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;methanol?

The canonical SMILES for 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;methanol is CCc1ncc2c(n1)CN(C(=O)Cc1nc(-c3ccc(F)cc3)ccc1N)C2.CCc1ncc2c(n1)CN(C(=O)Cc1nc(-c3ccc(F)cc3)ccc1[N+](=O)[O-])C2.CO.

What is the InChIKey of 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;methanol?

The InChIKey is TXOMQNIVAJONHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O3.C21H20FN5O.CH4O/c1-2-20-23-10-14-11-26(12-18(14)25-20)21(28)9-17-19(27(29)30)8-7-16(24-17)13-3-5-15(22)6-4-13;1-2-20-24-10-14-11-27(12-19(14)26-20)21(28)9-18-16(23)7-8-17(25-18)13-3-5-15(22)6-4-13;1-2/h3-8,10H,2,9,11-12H2,1H3;3-8,10H,2,9,11-12,23H2,1H3;2H,1H3.

What are the key properties of 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;methanol?

2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;methanol has a molecular weight of 816.87 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;methanol is sourced from PubChem (CID 161014678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).