5-[2-amino-7a-[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile;5-[5-[2-amino-6-(cyclohexanecarbonyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile;3-(2-amino-3-methyl-4-oxo-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile;4-(2-amino-3-methyl-4-oxo-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile

C88H78F2N22O8S4 — CID 160530028

About 5-[2-amino-7a-[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile;5-[5-[2-amino-6-(cyclohexanecarbonyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile;3-(2-amino-3-methyl-4-oxo-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile;4-(2-amino-3-methyl-4-oxo-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile

5-[2-amino-7a-[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile;5-[5-[2-amino-6-(cyclohexanecarbonyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile;3-(2-amino-3-methyl-4-oxo-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile;4-(2-amino-3-methyl-4-oxo-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile (PubChem CID 160530028) has the molecular formula C88H78F2N22O8S4 and a molecular weight of 1738.00 g/mol. Its IUPAC name is 5-[2-amino-7a-[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile;5-[5-[2-amino-6-(cyclohexanecarbonyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile;3-(2-amino-3-methyl-4-oxo-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile;4-(2-amino-3-methyl-4-oxo-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile.

Molecular Properties

• Compound Name: 5-[2-amino-7a-[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile;5-[5-[2-amino-6-(cyclohexanecarbonyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile;3-(2-amino-3-methyl-4-oxo-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile;4-(2-amino-3-methyl-4-oxo-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile
• PubChem CID: 160530028
• Molecular Formula: C88H78F2N22O8S4
• Molecular Weight: 1738.00 g/mol
• Exact Mass: 1736.52
• IUPAC Name: 5-[2-amino-7a-[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile;5-[5-[2-amino-6-(cyclohexanecarbonyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile;3-(2-amino-3-methyl-4-oxo-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile;4-(2-amino-3-methyl-4-oxo-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile
• SMILES: CN1C(=O)C2CN(C(=O)C3CCCCC3)CC2(c2ccc(-c3ccc(F)c(C#N)c3)s2)N=C1N.CN1C(=O)C2CN(C(=O)c3ccc(C#N)cc3)CC2(c2cccs2)N=C1N.CN1C(=O)C2CN(C(=O)c3ccc(C#N)nc3)CC2(c2ccc(-c3ccc(F)c(C#N)c3)s2)N=C1N.CN1C(=O)C2CN(C(=O)c3cccc(C#N)c3)CC2(c2cccs2)N=C1N
• InChI: InChI=1S/C25H18FN7O2S.C25H26FN5O2S.2C19H17N5O2S/c1-32-23(35)18-12-33(22(34)15-2-4-17(10-28)30-11-15)13-25(18,31-24(32)29)21-7-6-20(36-21)14-3-5-19(26)16(8-14)9-27;1-30-23(33)18-13-31(22(32)15-5-3-2-4-6-15)14-25(18,29-24(30)28)21-10-9-20(34-21)16-7-8-19(26)17(11-16)12-27;1-23-17(26)14-10-24(16(25)13-5-2-4-12(8-13)9-20)11-19(14,22-18(23)21)15-6-3-7-27-15;1-23-17(26)14-10-24(16(25)13-6-4-12(9-20)5-7-13)11-19(14,22-18(23)21)15-3-2-8-27-15/h2-8,11,18H,12-13H2,1H3,(H2,29,31);7-11,15,18H,2-6,13-14H2,1H3,(H2,28,29);2*2-8,14H,10-11H2,1H3,(H2,21,22)
• InChIKey: QVKMNIQANIJVJW-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 447.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 10
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1738.00
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-7a-[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile;5-[5-[2-amino-6-(cyclohexanecarbonyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile;3-(2-amino-3-methyl-4-oxo-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile;4-(2-amino-3-methyl-4-oxo-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile?

The IUPAC name of 5-[2-amino-7a-[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile;5-[5-[2-amino-6-(cyclohexanecarbonyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile;3-(2-amino-3-methyl-4-oxo-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile;4-(2-amino-3-methyl-4-oxo-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile (CID 160530028) is 5-[2-amino-7a-[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile;5-[5-[2-amino-6-(cyclohexanecarbonyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile;3-(2-amino-3-methyl-4-oxo-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile;4-(2-amino-3-methyl-4-oxo-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile.

What is the SMILES notation for 5-[2-amino-7a-[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile;5-[5-[2-amino-6-(cyclohexanecarbonyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile;3-(2-amino-3-methyl-4-oxo-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile;4-(2-amino-3-methyl-4-oxo-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile?

The canonical SMILES for 5-[2-amino-7a-[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile;5-[5-[2-amino-6-(cyclohexanecarbonyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile;3-(2-amino-3-methyl-4-oxo-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile;4-(2-amino-3-methyl-4-oxo-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile is CN1C(=O)C2CN(C(=O)C3CCCCC3)CC2(c2ccc(-c3ccc(F)c(C#N)c3)s2)N=C1N.CN1C(=O)C2CN(C(=O)c3ccc(C#N)cc3)CC2(c2cccs2)N=C1N.CN1C(=O)C2CN(C(=O)c3ccc(C#N)nc3)CC2(c2ccc(-c3ccc(F)c(C#N)c3)s2)N=C1N.CN1C(=O)C2CN(C(=O)c3cccc(C#N)c3)CC2(c2cccs2)N=C1N.

What is the InChIKey of 5-[2-amino-7a-[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile;5-[5-[2-amino-6-(cyclohexanecarbonyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile;3-(2-amino-3-methyl-4-oxo-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile;4-(2-amino-3-methyl-4-oxo-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile?

The InChIKey is QVKMNIQANIJVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN7O2S.C25H26FN5O2S.2C19H17N5O2S/c1-32-23(35)18-12-33(22(34)15-2-4-17(10-28)30-11-15)13-25(18,31-24(32)29)21-7-6-20(36-21)14-3-5-19(26)16(8-14)9-27;1-30-23(33)18-13-31(22(32)15-5-3-2-4-6-15)14-25(18,29-24(30)28)21-10-9-20(34-21)16-7-8-19(26)17(11-16)12-27;1-23-17(26)14-10-24(16(25)13-5-2-4-12(8-13)9-20)11-19(14,22-18(23)21)15-6-3-7-27-15;1-23-17(26)14-10-24(16(25)13-6-4-12(9-20)5-7-13)11-19(14,22-18(23)21)15-3-2-8-27-15/h2-8,11,18H,12-13H2,1H3,(H2,29,31);7-11,15,18H,2-6,13-14H2,1H3,(H2,28,29);2*2-8,14H,10-11H2,1H3,(H2,21,22).

What are the key properties of 5-[2-amino-7a-[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile;5-[5-[2-amino-6-(cyclohexanecarbonyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile;3-(2-amino-3-methyl-4-oxo-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile;4-(2-amino-3-methyl-4-oxo-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile?

5-[2-amino-7a-[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile;5-[5-[2-amino-6-(cyclohexanecarbonyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile;3-(2-amino-3-methyl-4-oxo-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile;4-(2-amino-3-methyl-4-oxo-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile has a molecular weight of 1738.00 g/mol, XLogP of 8.64, 10 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-amino-7a-[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile;5-[5-[2-amino-6-(cyclohexanecarbonyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile;3-(2-amino-3-methyl-4-oxo-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile;4-(2-amino-3-methyl-4-oxo-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile is sourced from PubChem (CID 160530028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).