3-[5-[(7aR)-2-amino-6-(5-chloro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;3-[5-[(7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;(7aR)-2-amino-3-methyl-6-(2-methylphenyl)-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one

C89H81ClFN25O4S4 — CID 160849514

About 3-[5-[(7aR)-2-amino-6-(5-chloro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;3-[5-[(7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;(7aR)-2-amino-3-methyl-6-(2-methylphenyl)-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one

3-[5-[(7aR)-2-amino-6-(5-chloro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;3-[5-[(7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;(7aR)-2-amino-3-methyl-6-(2-methylphenyl)-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 160849514) has the molecular formula C89H81ClFN25O4S4 and a molecular weight of 1747.52 g/mol. Its IUPAC name is 3-[5-[(7aR)-2-amino-6-(5-chloro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;3-[5-[(7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;(7aR)-2-amino-3-methyl-6-(2-methylphenyl)-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[5-[(7aR)-2-amino-6-(5-chloro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;3-[5-[(7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;(7aR)-2-amino-3-methyl-6-(2-methylphenyl)-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one
• PubChem CID: 160849514
• Molecular Formula: C89H81ClFN25O4S4
• Molecular Weight: 1747.52 g/mol
• Exact Mass: 1745.55
• IUPAC Name: 3-[5-[(7aR)-2-amino-6-(5-chloro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;3-[5-[(7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;(7aR)-2-amino-3-methyl-6-(2-methylphenyl)-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one
• SMILES: CN1C(=O)C2CN(c3ccc(Cl)cn3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)C2CN(c3ccc(F)cn3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.Cc1ccccc1N1CC2C(=O)N(C)C(N)=N[C@@]2(c2cc(-c3cncnc3)cs2)C1.Cc1cccnc1N1CC2C(=O)N(C)C(N)=N[C@@]2(c2cc(-c3cncnc3)cs2)C1
• InChI: InChI=1S/C23H19ClN6OS.C23H19FN6OS.C22H22N6OS.C21H21N7OS/c2*1-29-21(31)18-11-30(20-6-5-17(24)10-27-20)13-23(18,28-22(29)26)19-8-16(12-32-19)15-4-2-3-14(7-15)9-25;1-14-5-3-4-6-18(14)28-10-17-20(29)27(2)21(23)26-22(17,12-28)19-7-15(11-30-19)16-8-24-13-25-9-16;1-13-4-3-5-25-18(13)28-9-16-19(29)27(2)20(22)26-21(16,11-28)17-6-14(10-30-17)15-7-23-12-24-8-15/h2*2-8,10,12,18H,11,13H2,1H3,(H2,26,28);3-9,11,13,17H,10,12H2,1-2H3,(H2,23,26);3-8,10,12,16H,9,11H2,1-2H3,(H2,22,26)/t2*18?,23-;17?,22-;16?,21-/m0000/s1
• InChIKey: SJBORJFBMYMYNR-FKGXNYSPSA-N
• XLogP: 11.05
• TPSA: 385.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 12
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1747.52
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(7aR)-2-amino-6-(5-chloro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;3-[5-[(7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;(7aR)-2-amino-3-methyl-6-(2-methylphenyl)-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one?

The IUPAC name of 3-[5-[(7aR)-2-amino-6-(5-chloro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;3-[5-[(7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;(7aR)-2-amino-3-methyl-6-(2-methylphenyl)-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one (CID 160849514) is 3-[5-[(7aR)-2-amino-6-(5-chloro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;3-[5-[(7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;(7aR)-2-amino-3-methyl-6-(2-methylphenyl)-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 3-[5-[(7aR)-2-amino-6-(5-chloro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;3-[5-[(7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;(7aR)-2-amino-3-methyl-6-(2-methylphenyl)-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one?

The canonical SMILES for 3-[5-[(7aR)-2-amino-6-(5-chloro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;3-[5-[(7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;(7aR)-2-amino-3-methyl-6-(2-methylphenyl)-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one is CN1C(=O)C2CN(c3ccc(Cl)cn3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)C2CN(c3ccc(F)cn3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.Cc1ccccc1N1CC2C(=O)N(C)C(N)=N[C@@]2(c2cc(-c3cncnc3)cs2)C1.Cc1cccnc1N1CC2C(=O)N(C)C(N)=N[C@@]2(c2cc(-c3cncnc3)cs2)C1.

What is the InChIKey of 3-[5-[(7aR)-2-amino-6-(5-chloro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;3-[5-[(7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;(7aR)-2-amino-3-methyl-6-(2-methylphenyl)-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one?

The InChIKey is SJBORJFBMYMYNR-FKGXNYSPSA-N. The full InChI is InChI=1S/C23H19ClN6OS.C23H19FN6OS.C22H22N6OS.C21H21N7OS/c2*1-29-21(31)18-11-30(20-6-5-17(24)10-27-20)13-23(18,28-22(29)26)19-8-16(12-32-19)15-4-2-3-14(7-15)9-25;1-14-5-3-4-6-18(14)28-10-17-20(29)27(2)21(23)26-22(17,12-28)19-7-15(11-30-19)16-8-24-13-25-9-16;1-13-4-3-5-25-18(13)28-9-16-19(29)27(2)20(22)26-21(16,11-28)17-6-14(10-30-17)15-7-23-12-24-8-15/h2*2-8,10,12,18H,11,13H2,1H3,(H2,26,28);3-9,11,13,17H,10,12H2,1-2H3,(H2,23,26);3-8,10,12,16H,9,11H2,1-2H3,(H2,22,26)/t2*18?,23-;17?,22-;16?,21-/m0000/s1.

What are the key properties of 3-[5-[(7aR)-2-amino-6-(5-chloro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;3-[5-[(7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;(7aR)-2-amino-3-methyl-6-(2-methylphenyl)-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one?

3-[5-[(7aR)-2-amino-6-(5-chloro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;3-[5-[(7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;(7aR)-2-amino-3-methyl-6-(2-methylphenyl)-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 1747.52 g/mol, XLogP of 11.05, 12 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(7aR)-2-amino-6-(5-chloro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;3-[5-[(7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;(7aR)-2-amino-3-methyl-6-(2-methylphenyl)-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 160849514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).