2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;methanol;1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone;phenyl N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone

C69H59F3N16O12S3 — CID 158319942

About 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;methanol;1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone;phenyl N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone

2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;methanol;1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone;phenyl N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone (PubChem CID 158319942) has the molecular formula C69H59F3N16O12S3 and a molecular weight of 1457.53 g/mol. Its IUPAC name is 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;methanol;1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone;phenyl N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone.

Molecular Properties

• Compound Name: 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;methanol;1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone;phenyl N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone
• PubChem CID: 158319942
• Molecular Formula: C69H59F3N16O12S3
• Molecular Weight: 1457.53 g/mol
• Exact Mass: 1456.36
• IUPAC Name: 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;methanol;1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone;phenyl N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone
• SMILES: CO.Cc1ncc2c(n1)CN(C(=O)C(F)(F)F)C2.Cc1ncc2c(n1)CN(C(=O)Cc1nc(-c3cccs3)ccc1N)C2.Cc1ncc2c(n1)CN(C(=O)Cc1nc(-c3cccs3)ccc1[N+](=O)[O-])C2.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-c2cccs2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C23H15N3O6S.C18H15N5O3S.C18H17N5OS.C9H8F3N3O.CH4O/c27-22(31-16-8-3-1-4-9-16)25(23(28)32-17-10-5-2-6-11-17)21-19(26(29)30)14-13-18(24-21)20-12-7-15-33-20;1-11-19-8-12-9-22(10-15(12)20-11)18(24)7-14-16(23(25)26)5-4-13(21-14)17-3-2-6-27-17;1-11-20-8-12-9-23(10-16(12)21-11)18(24)7-15-13(19)4-5-14(22-15)17-3-2-6-25-17;1-5-13-2-6-3-15(4-7(6)14-5)8(16)9(10,11)12;1-2/h1-15H;2-6,8H,7,9-10H2,1H3;2-6,8H,7,9-10,19H2,1H3;2H,3-4H2,1H3;2H,1H3
• InChIKey: GOSLQGHXQHLWMH-UHFFFAOYSA-N
• XLogP: 12.20
• TPSA: 365.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 12
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1457.53
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

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-thiophen-2-yl-2-pyridinyl)-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;methanol;1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone;phenyl N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone?

The IUPAC name of 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;methanol;1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone;phenyl N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone (CID 158319942) is 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;methanol;1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone;phenyl N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone.

What is the SMILES notation for 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;methanol;1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone;phenyl N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone?

The canonical SMILES for 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;methanol;1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone;phenyl N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone is CO.Cc1ncc2c(n1)CN(C(=O)C(F)(F)F)C2.Cc1ncc2c(n1)CN(C(=O)Cc1nc(-c3cccs3)ccc1N)C2.Cc1ncc2c(n1)CN(C(=O)Cc1nc(-c3cccs3)ccc1[N+](=O)[O-])C2.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-c2cccs2)ccc1[N+](=O)[O-].

What is the InChIKey of 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;methanol;1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone;phenyl N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone?

The InChIKey is GOSLQGHXQHLWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O6S.C18H15N5O3S.C18H17N5OS.C9H8F3N3O.CH4O/c27-22(31-16-8-3-1-4-9-16)25(23(28)32-17-10-5-2-6-11-17)21-19(26(29)30)14-13-18(24-21)20-12-7-15-33-20;1-11-19-8-12-9-22(10-15(12)20-11)18(24)7-14-16(23(25)26)5-4-13(21-14)17-3-2-6-27-17;1-11-20-8-12-9-23(10-16(12)21-11)18(24)7-15-13(19)4-5-14(22-15)17-3-2-6-25-17;1-5-13-2-6-3-15(4-7(6)14-5)8(16)9(10,11)12;1-2/h1-15H;2-6,8H,7,9-10H2,1H3;2-6,8H,7,9-10,19H2,1H3;2H,3-4H2,1H3;2H,1H3.

What are the key properties of 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;methanol;1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone;phenyl N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone?

2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;methanol;1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone;phenyl N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone has a molecular weight of 1457.53 g/mol, XLogP of 12.20, 12 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;methanol;1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone;phenyl N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone is sourced from PubChem (CID 158319942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).