3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-(4-propan-2-ylphenyl)-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-pyrimidin-5-yl-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-[6-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile

C73H65F3N18O3S3 — CID 162102628

About 3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-(4-propan-2-ylphenyl)-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-pyrimidin-5-yl-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-[6-(trifluoromethyl)-2-pyridinyl]-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-(4-propan-2-ylphenyl)-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-pyrimidin-5-yl-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-[6-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile (PubChem CID 162102628) has the molecular formula C73H65F3N18O3S3 and a molecular weight of 1395.64 g/mol. Its IUPAC name is 3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-(4-propan-2-ylphenyl)-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-pyrimidin-5-yl-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-[6-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-(4-propan-2-ylphenyl)-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-pyrimidin-5-yl-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-[6-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
• PubChem CID: 162102628
• Molecular Formula: C73H65F3N18O3S3
• Molecular Weight: 1395.64 g/mol
• Exact Mass: 1394.46
• IUPAC Name: 3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-(4-propan-2-ylphenyl)-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-pyrimidin-5-yl-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-[6-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
• SMILES: CC(C)c1ccc(N2CC3C(=O)N(C)C(N)=N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)cc1.CN1C(=O)C2CN(c3cccc(C(F)(F)F)n3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)C2CN(c3cncnc3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
• InChI: InChI=1S/C27H27N5OS.C24H19F3N6OS.C22H19N7OS/c1-17(2)19-7-9-22(10-8-19)32-14-23-25(33)31(3)26(29)30-27(23,16-32)24-12-21(15-34-24)20-6-4-5-18(11-20)13-28;1-32-21(34)17-11-33(20-7-3-6-18(30-20)24(25,26)27)13-23(17,31-22(32)29)19-9-16(12-35-19)15-5-2-4-14(8-15)10-28;1-28-20(30)18-10-29(17-8-25-13-26-9-17)12-22(18,27-21(28)24)19-6-16(11-31-19)15-4-2-3-14(5-15)7-23/h4-12,15,17,23H,14,16H2,1-3H3,(H2,29,30);2-9,12,17H,11,13H2,1H3,(H2,29,31);2-6,8-9,11,13,18H,10,12H2,1H3,(H2,24,27)/t23?,27-;17?,23-;18?,22-/m000/s1
• InChIKey: ZFBXOHZWAAPLLM-JLSVKZSLSA-N
• XLogP: 10.54
• TPSA: 295.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1395.64
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-(4-propan-2-ylphenyl)-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-pyrimidin-5-yl-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-[6-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile?

The IUPAC name of 3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-(4-propan-2-ylphenyl)-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-pyrimidin-5-yl-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-[6-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile (CID 162102628) is 3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-(4-propan-2-ylphenyl)-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-pyrimidin-5-yl-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-[6-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile.

What is the SMILES notation for 3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-(4-propan-2-ylphenyl)-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-pyrimidin-5-yl-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-[6-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile?

The canonical SMILES for 3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-(4-propan-2-ylphenyl)-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-pyrimidin-5-yl-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-[6-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile is CC(C)c1ccc(N2CC3C(=O)N(C)C(N)=N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)cc1.CN1C(=O)C2CN(c3cccc(C(F)(F)F)n3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)C2CN(c3cncnc3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.

What is the InChIKey of 3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-(4-propan-2-ylphenyl)-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-pyrimidin-5-yl-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-[6-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile?

The InChIKey is ZFBXOHZWAAPLLM-JLSVKZSLSA-N. The full InChI is InChI=1S/C27H27N5OS.C24H19F3N6OS.C22H19N7OS/c1-17(2)19-7-9-22(10-8-19)32-14-23-25(33)31(3)26(29)30-27(23,16-32)24-12-21(15-34-24)20-6-4-5-18(11-20)13-28;1-32-21(34)17-11-33(20-7-3-6-18(30-20)24(25,26)27)13-23(17,31-22(32)29)19-9-16(12-35-19)15-5-2-4-14(8-15)10-28;1-28-20(30)18-10-29(17-8-25-13-26-9-17)12-22(18,27-21(28)24)19-6-16(11-31-19)15-4-2-3-14(5-15)7-23/h4-12,15,17,23H,14,16H2,1-3H3,(H2,29,30);2-9,12,17H,11,13H2,1H3,(H2,29,31);2-6,8-9,11,13,18H,10,12H2,1H3,(H2,24,27)/t23?,27-;17?,23-;18?,22-/m000/s1.

What are the key properties of 3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-(4-propan-2-ylphenyl)-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-pyrimidin-5-yl-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-[6-(trifluoromethyl)-2-pyridinyl]-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-(4-propan-2-ylphenyl)-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-pyrimidin-5-yl-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-[6-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile has a molecular weight of 1395.64 g/mol, XLogP of 10.54, 10 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-(4-propan-2-ylphenyl)-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-pyrimidin-5-yl-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-[6-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 162102628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).