5-[5-[2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile;2-amino-3-methyl-6-(3-methylphenyl)-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-(2-amino-3-methyl-4-oxo-6-phenyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-2-yl]-2-fluorobenzonitrile;2-amino-3-methyl-6-phenyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-3-methyl-6-pyridin-3-yl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one

C99H94F3N23O5S5 — CID 160764850

About 5-[5-[2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile;2-amino-3-methyl-6-(3-methylphenyl)-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-(2-amino-3-methyl-4-oxo-6-phenyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-2-yl]-2-fluorobenzonitrile;2-amino-3-methyl-6-phenyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-3-methyl-6-pyridin-3-yl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one

5-[5-[2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile;2-amino-3-methyl-6-(3-methylphenyl)-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-(2-amino-3-methyl-4-oxo-6-phenyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-2-yl]-2-fluorobenzonitrile;2-amino-3-methyl-6-phenyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-3-methyl-6-pyridin-3-yl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 160764850) has the molecular formula C99H94F3N23O5S5 and a molecular weight of 1903.33 g/mol. Its IUPAC name is 5-[5-[2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile;2-amino-3-methyl-6-(3-methylphenyl)-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-(2-amino-3-methyl-4-oxo-6-phenyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-2-yl]-2-fluorobenzonitrile;2-amino-3-methyl-6-phenyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-3-methyl-6-pyridin-3-yl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[5-[2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile;2-amino-3-methyl-6-(3-methylphenyl)-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-(2-amino-3-methyl-4-oxo-6-phenyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-2-yl]-2-fluorobenzonitrile;2-amino-3-methyl-6-phenyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-3-methyl-6-pyridin-3-yl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one
• PubChem CID: 160764850
• Molecular Formula: C99H94F3N23O5S5
• Molecular Weight: 1903.33 g/mol
• Exact Mass: 1901.64
• IUPAC Name: 5-[5-[2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile;2-amino-3-methyl-6-(3-methylphenyl)-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-(2-amino-3-methyl-4-oxo-6-phenyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-2-yl]-2-fluorobenzonitrile;2-amino-3-methyl-6-phenyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-3-methyl-6-pyridin-3-yl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one
• SMILES: CN1C(=O)C2CN(c3ccc(F)cc3)CC2(c2ccc(-c3ccc(F)c(C#N)c3)s2)N=C1N.CN1C(=O)C2CN(c3ccccc3)CC2(c2ccc(-c3ccc(F)c(C#N)c3)s2)N=C1N.CN1C(=O)C2CN(c3ccccc3)CC2(c2cccs2)N=C1N.CN1C(=O)C2CN(c3cccnc3)CC2(c2cccs2)N=C1N.Cc1cccc(N2CC3C(=O)N(C)C(N)=NC3(c3cccs3)C2)c1
• InChI: InChI=1S/C24H19F2N5OS.C24H20FN5OS.C18H20N4OS.C17H18N4OS.C16H17N5OS/c1-30-22(32)18-12-31(17-5-3-16(25)4-6-17)13-24(18,29-23(30)28)21-9-8-20(33-21)14-2-7-19(26)15(10-14)11-27;1-29-22(31)18-13-30(17-5-3-2-4-6-17)14-24(18,28-23(29)27)21-10-9-20(32-21)15-7-8-19(25)16(11-15)12-26;1-12-5-3-6-13(9-12)22-10-14-16(23)21(2)17(19)20-18(14,11-22)15-7-4-8-24-15;1-20-15(22)13-10-21(12-6-3-2-4-7-12)11-17(13,19-16(20)18)14-8-5-9-23-14;1-20-14(22)12-9-21(11-4-2-6-18-8-11)10-16(12,19-15(20)17)13-5-3-7-23-13/h2-10,18H,12-13H2,1H3,(H2,28,29);2-11,18H,13-14H2,1H3,(H2,27,28);3-9,14H,10-11H2,1-2H3,(H2,19,20);2-9,13H,10-11H2,1H3,(H2,18,19);2-8,12H,9-10H2,1H3,(H2,17,19)
• InChIKey: RYNUHNLUTLBNTC-UHFFFAOYSA-N
• XLogP: 12.53
• TPSA: 370.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 12
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1903.33
LogP ≤ 5	12.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile;2-amino-3-methyl-6-(3-methylphenyl)-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-(2-amino-3-methyl-4-oxo-6-phenyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-2-yl]-2-fluorobenzonitrile;2-amino-3-methyl-6-phenyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-3-methyl-6-pyridin-3-yl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one?

The IUPAC name of 5-[5-[2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile;2-amino-3-methyl-6-(3-methylphenyl)-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-(2-amino-3-methyl-4-oxo-6-phenyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-2-yl]-2-fluorobenzonitrile;2-amino-3-methyl-6-phenyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-3-methyl-6-pyridin-3-yl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one (CID 160764850) is 5-[5-[2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile;2-amino-3-methyl-6-(3-methylphenyl)-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-(2-amino-3-methyl-4-oxo-6-phenyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-2-yl]-2-fluorobenzonitrile;2-amino-3-methyl-6-phenyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-3-methyl-6-pyridin-3-yl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 5-[5-[2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile;2-amino-3-methyl-6-(3-methylphenyl)-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-(2-amino-3-methyl-4-oxo-6-phenyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-2-yl]-2-fluorobenzonitrile;2-amino-3-methyl-6-phenyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-3-methyl-6-pyridin-3-yl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one?

The canonical SMILES for 5-[5-[2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile;2-amino-3-methyl-6-(3-methylphenyl)-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-(2-amino-3-methyl-4-oxo-6-phenyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-2-yl]-2-fluorobenzonitrile;2-amino-3-methyl-6-phenyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-3-methyl-6-pyridin-3-yl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one is CN1C(=O)C2CN(c3ccc(F)cc3)CC2(c2ccc(-c3ccc(F)c(C#N)c3)s2)N=C1N.CN1C(=O)C2CN(c3ccccc3)CC2(c2ccc(-c3ccc(F)c(C#N)c3)s2)N=C1N.CN1C(=O)C2CN(c3ccccc3)CC2(c2cccs2)N=C1N.CN1C(=O)C2CN(c3cccnc3)CC2(c2cccs2)N=C1N.Cc1cccc(N2CC3C(=O)N(C)C(N)=NC3(c3cccs3)C2)c1.

What is the InChIKey of 5-[5-[2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile;2-amino-3-methyl-6-(3-methylphenyl)-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-(2-amino-3-methyl-4-oxo-6-phenyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-2-yl]-2-fluorobenzonitrile;2-amino-3-methyl-6-phenyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-3-methyl-6-pyridin-3-yl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one?

The InChIKey is RYNUHNLUTLBNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N5OS.C24H20FN5OS.C18H20N4OS.C17H18N4OS.C16H17N5OS/c1-30-22(32)18-12-31(17-5-3-16(25)4-6-17)13-24(18,29-23(30)28)21-9-8-20(33-21)14-2-7-19(26)15(10-14)11-27;1-29-22(31)18-13-30(17-5-3-2-4-6-17)14-24(18,28-23(29)27)21-10-9-20(32-21)15-7-8-19(25)16(11-15)12-26;1-12-5-3-6-13(9-12)22-10-14-16(23)21(2)17(19)20-18(14,11-22)15-7-4-8-24-15;1-20-15(22)13-10-21(12-6-3-2-4-7-12)11-17(13,19-16(20)18)14-8-5-9-23-14;1-20-14(22)12-9-21(11-4-2-6-18-8-11)10-16(12,19-15(20)17)13-5-3-7-23-13/h2-10,18H,12-13H2,1H3,(H2,28,29);2-11,18H,13-14H2,1H3,(H2,27,28);3-9,14H,10-11H2,1-2H3,(H2,19,20);2-9,13H,10-11H2,1H3,(H2,18,19);2-8,12H,9-10H2,1H3,(H2,17,19).

What are the key properties of 5-[5-[2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile;2-amino-3-methyl-6-(3-methylphenyl)-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-(2-amino-3-methyl-4-oxo-6-phenyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-2-yl]-2-fluorobenzonitrile;2-amino-3-methyl-6-phenyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-3-methyl-6-pyridin-3-yl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one?

5-[5-[2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile;2-amino-3-methyl-6-(3-methylphenyl)-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-(2-amino-3-methyl-4-oxo-6-phenyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-2-yl]-2-fluorobenzonitrile;2-amino-3-methyl-6-phenyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-3-methyl-6-pyridin-3-yl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 1903.33 g/mol, XLogP of 12.53, 12 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile;2-amino-3-methyl-6-(3-methylphenyl)-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-(2-amino-3-methyl-4-oxo-6-phenyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-2-yl]-2-fluorobenzonitrile;2-amino-3-methyl-6-phenyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-3-methyl-6-pyridin-3-yl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 160764850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).