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

C90H81FN26O4S4 — CID 159381007

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

(7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-[(7aR)-2-amino-3-methyl-6-(2-methylphenyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(7aR)-2-amino-3-methyl-6-(6-methyl-3-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyrazin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile (PubChem CID 159381007) has the molecular formula C90H81FN26O4S4 and a molecular weight of 1738.08 g/mol. Its IUPAC name is (7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-[(7aR)-2-amino-3-methyl-6-(2-methylphenyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(7aR)-2-amino-3-methyl-6-(6-methyl-3-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyrazin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

• Compound Name: (7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-[(7aR)-2-amino-3-methyl-6-(2-methylphenyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(7aR)-2-amino-3-methyl-6-(6-methyl-3-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyrazin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
• PubChem CID: 159381007
• Molecular Formula: C90H81FN26O4S4
• Molecular Weight: 1738.08 g/mol
• Exact Mass: 1736.58
• IUPAC Name: (7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-[(7aR)-2-amino-3-methyl-6-(2-methylphenyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(7aR)-2-amino-3-methyl-6-(6-methyl-3-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyrazin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
• SMILES: CN1C(=O)C2CN(c3ccc(F)cn3)C[C@]2(c2cc(-c3cncnc3)cs2)N=C1N.CN1C(=O)C2CN(c3cnccn3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.Cc1ccc(N2CC3C(=O)N(C)C(N)=N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)cn1.Cc1ccccc1N1CC2C(=O)N(C)C(N)=N[C@@]2(c2cc(-c3cncc(C#N)c3)cs2)C1
• InChI: InChI=1S/2C24H22N6OS.C22H19N7OS.C20H18FN7OS/c1-15-6-7-19(11-27-15)30-12-20-22(31)29(2)23(26)28-24(20,14-30)21-9-18(13-32-21)17-5-3-4-16(8-17)10-25;1-15-5-3-4-6-20(15)30-12-19-22(31)29(2)23(26)28-24(19,14-30)21-8-18(13-32-21)17-7-16(9-25)10-27-11-17;1-28-20(30)17-11-29(19-10-25-5-6-26-19)13-22(17,27-21(28)24)18-8-16(12-31-18)15-4-2-3-14(7-15)9-23;1-27-18(29)15-8-28(17-3-2-14(21)7-25-17)10-20(15,26-19(27)22)16-4-12(9-30-16)13-5-23-11-24-6-13/h3-9,11,13,20H,12,14H2,1-2H3,(H2,26,28);3-8,10-11,13,19H,12,14H2,1-2H3,(H2,26,28);2-8,10,12,17H,11,13H2,1H3,(H2,24,27);2-7,9,11,15H,8,10H2,1H3,(H2,22,26)/t20?,24-;19?,24-;17?,22-;15?,20-/m0000/s1
• InChIKey: LKXFIUWSBSORPG-FJLUXPLDSA-N
• XLogP: 10.27
• TPSA: 409.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 12
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1738.08
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

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

The IUPAC name of (7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-[(7aR)-2-amino-3-methyl-6-(2-methylphenyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(7aR)-2-amino-3-methyl-6-(6-methyl-3-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyrazin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile (CID 159381007) is (7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-[(7aR)-2-amino-3-methyl-6-(2-methylphenyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(7aR)-2-amino-3-methyl-6-(6-methyl-3-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyrazin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile.

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

The canonical SMILES for (7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-[(7aR)-2-amino-3-methyl-6-(2-methylphenyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(7aR)-2-amino-3-methyl-6-(6-methyl-3-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyrazin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile is CN1C(=O)C2CN(c3ccc(F)cn3)C[C@]2(c2cc(-c3cncnc3)cs2)N=C1N.CN1C(=O)C2CN(c3cnccn3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.Cc1ccc(N2CC3C(=O)N(C)C(N)=N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)cn1.Cc1ccccc1N1CC2C(=O)N(C)C(N)=N[C@@]2(c2cc(-c3cncc(C#N)c3)cs2)C1.

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

The InChIKey is LKXFIUWSBSORPG-FJLUXPLDSA-N. The full InChI is InChI=1S/2C24H22N6OS.C22H19N7OS.C20H18FN7OS/c1-15-6-7-19(11-27-15)30-12-20-22(31)29(2)23(26)28-24(20,14-30)21-9-18(13-32-21)17-5-3-4-16(8-17)10-25;1-15-5-3-4-6-20(15)30-12-19-22(31)29(2)23(26)28-24(19,14-30)21-8-18(13-32-21)17-7-16(9-25)10-27-11-17;1-28-20(30)17-11-29(19-10-25-5-6-26-19)13-22(17,27-21(28)24)18-8-16(12-31-18)15-4-2-3-14(7-15)9-23;1-27-18(29)15-8-28(17-3-2-14(21)7-25-17)10-20(15,26-19(27)22)16-4-12(9-30-16)13-5-23-11-24-6-13/h3-9,11,13,20H,12,14H2,1-2H3,(H2,26,28);3-8,10-11,13,19H,12,14H2,1-2H3,(H2,26,28);2-8,10,12,17H,11,13H2,1H3,(H2,24,27);2-7,9,11,15H,8,10H2,1H3,(H2,22,26)/t20?,24-;19?,24-;17?,22-;15?,20-/m0000/s1.

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

(7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-[(7aR)-2-amino-3-methyl-6-(2-methylphenyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(7aR)-2-amino-3-methyl-6-(6-methyl-3-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyrazin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile has a molecular weight of 1738.08 g/mol, XLogP of 10.27, 12 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-7a-(4-pyrimidin-5-ylthiophen-2-yl)-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-[(7aR)-2-amino-3-methyl-6-(2-methylphenyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(7aR)-2-amino-3-methyl-6-(6-methyl-3-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyrazin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 159381007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).