2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone;methanol

C62H69F3N16O8S2 — CID 162025603

About 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone;methanol

2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone;methanol (PubChem CID 162025603) has the molecular formula C62H69F3N16O8S2 and a molecular weight of 1287.47 g/mol. Its IUPAC name is 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone;methanol.

Molecular Properties

• Compound Name: 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone;methanol
• PubChem CID: 162025603
• Molecular Formula: C62H69F3N16O8S2
• Molecular Weight: 1287.47 g/mol
• Exact Mass: 1286.49
• IUPAC Name: 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone;methanol
• SMILES: CCc1ncc2c(n1)CN(C(=O)C(F)(F)F)C2.CCc1ncc2c(n1)CN(C(=O)Cc1nc(-c3cccs3)ccc1N)C2.CCc1ncc2c(n1)CN(C(=O)Cc1nc(-c3cccs3)ccc1[N+](=O)[O-])C2.CCc1ncc2c(n1)CN(C(=O)OC(C)(C)C)C2.CO
• InChI: InChI=1S/C19H17N5O3S.C19H19N5OS.C13H19N3O2.C10H10F3N3O.CH4O/c1-2-18-20-9-12-10-23(11-15(12)22-18)19(25)8-14-16(24(26)27)6-5-13(21-14)17-4-3-7-28-17;1-2-18-21-9-12-10-24(11-16(12)23-18)19(25)8-15-13(20)5-6-14(22-15)17-4-3-7-26-17;1-5-11-14-6-9-7-16(8-10(9)15-11)12(17)18-13(2,3)4;1-2-8-14-3-6-4-16(5-7(6)15-8)9(17)10(11,12)13;1-2/h3-7,9H,2,8,10-11H2,1H3;3-7,9H,2,8,10-11,20H2,1H3;6H,5,7-8H2,1-4H3;3H,2,4-5H2,1H3;2H,1H3
• InChIKey: YVIFPTJOQFJYFM-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 308.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1287.47
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

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-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone;methanol?

The IUPAC name of 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone;methanol (CID 162025603) is 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone;methanol.

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

The canonical SMILES for 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone;methanol is CCc1ncc2c(n1)CN(C(=O)C(F)(F)F)C2.CCc1ncc2c(n1)CN(C(=O)Cc1nc(-c3cccs3)ccc1N)C2.CCc1ncc2c(n1)CN(C(=O)Cc1nc(-c3cccs3)ccc1[N+](=O)[O-])C2.CCc1ncc2c(n1)CN(C(=O)OC(C)(C)C)C2.CO.

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

The InChIKey is YVIFPTJOQFJYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S.C19H19N5OS.C13H19N3O2.C10H10F3N3O.CH4O/c1-2-18-20-9-12-10-23(11-15(12)22-18)19(25)8-14-16(24(26)27)6-5-13(21-14)17-4-3-7-28-17;1-2-18-21-9-12-10-24(11-16(12)23-18)19(25)8-15-13(20)5-6-14(22-15)17-4-3-7-26-17;1-5-11-14-6-9-7-16(8-10(9)15-11)12(17)18-13(2,3)4;1-2-8-14-3-6-4-16(5-7(6)15-8)9(17)10(11,12)13;1-2/h3-7,9H,2,8,10-11H2,1H3;3-7,9H,2,8,10-11,20H2,1H3;6H,5,7-8H2,1-4H3;3H,2,4-5H2,1H3;2H,1H3.

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

2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone;methanol has a molecular weight of 1287.47 g/mol, XLogP of 9.33, 11 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)ethanone;1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,2-trifluoroethanone;methanol is sourced from PubChem (CID 162025603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).