3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;2-bromo-3-methylpyridine;tert-butyl N-[(7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-3-methyl-4-oxo-4a,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate

C53H53BrN12O4S2 — CID 160743409

About 3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;2-bromo-3-methylpyridine;tert-butyl N-[(7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-3-methyl-4-oxo-4a,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate

3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;2-bromo-3-methylpyridine;tert-butyl N-[(7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-3-methyl-4-oxo-4a,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate (PubChem CID 160743409) has the molecular formula C53H53BrN12O4S2 and a molecular weight of 1066.12 g/mol. Its IUPAC name is 3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;2-bromo-3-methylpyridine;tert-butyl N-[(7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-3-methyl-4-oxo-4a,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate.

Molecular Properties

• Compound Name: 3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;2-bromo-3-methylpyridine;tert-butyl N-[(7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-3-methyl-4-oxo-4a,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate
• PubChem CID: 160743409
• Molecular Formula: C53H53BrN12O4S2
• Molecular Weight: 1066.12 g/mol
• Exact Mass: 1064.29
• IUPAC Name: 3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;2-bromo-3-methylpyridine;tert-butyl N-[(7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-3-methyl-4-oxo-4a,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate
• SMILES: CN1C(=O)C2CNC[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1NC(=O)OC(C)(C)C.Cc1cccnc1Br.Cc1cccnc1N1CC2C(=O)N(C)C(N)=N[C@@]2(c2cc(-c3cccc(C#N)c3)cs2)C1
• InChI: InChI=1S/C24H22N6OS.C23H25N5O3S.C6H6BrN/c1-15-5-4-8-27-21(15)30-12-19-22(31)29(2)23(26)28-24(19,14-30)20-10-18(13-32-20)17-7-3-6-16(9-17)11-25;1-22(2,3)31-21(30)26-20-27-23(13-25-11-17(23)19(29)28(20)4)18-9-16(12-32-18)15-7-5-6-14(8-15)10-24;1-5-3-2-4-8-6(5)7/h3-10,13,19H,12,14H2,1-2H3,(H2,26,28);5-9,12,17,25H,11,13H2,1-4H3,(H,26,27,30);2-4H,1H3/t19?,24-;17?,23-;/m00./s1
• InChIKey: RVWQAJYUJLYILY-VXZNPBFASA-N
• XLogP: 8.32
• TPSA: 218.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.12
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;2-bromo-3-methylpyridine;tert-butyl N-[(7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-3-methyl-4-oxo-4a,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate?

The IUPAC name of 3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;2-bromo-3-methylpyridine;tert-butyl N-[(7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-3-methyl-4-oxo-4a,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate (CID 160743409) is 3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;2-bromo-3-methylpyridine;tert-butyl N-[(7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-3-methyl-4-oxo-4a,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate.

What is the SMILES notation for 3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;2-bromo-3-methylpyridine;tert-butyl N-[(7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-3-methyl-4-oxo-4a,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate?

The canonical SMILES for 3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;2-bromo-3-methylpyridine;tert-butyl N-[(7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-3-methyl-4-oxo-4a,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate is CN1C(=O)C2CNC[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1NC(=O)OC(C)(C)C.Cc1cccnc1Br.Cc1cccnc1N1CC2C(=O)N(C)C(N)=N[C@@]2(c2cc(-c3cccc(C#N)c3)cs2)C1.

What is the InChIKey of 3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;2-bromo-3-methylpyridine;tert-butyl N-[(7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-3-methyl-4-oxo-4a,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate?

The InChIKey is RVWQAJYUJLYILY-VXZNPBFASA-N. The full InChI is InChI=1S/C24H22N6OS.C23H25N5O3S.C6H6BrN/c1-15-5-4-8-27-21(15)30-12-19-22(31)29(2)23(26)28-24(19,14-30)20-10-18(13-32-20)17-7-3-6-16(9-17)11-25;1-22(2,3)31-21(30)26-20-27-23(13-25-11-17(23)19(29)28(20)4)18-9-16(12-32-18)15-7-5-6-14(8-15)10-24;1-5-3-2-4-8-6(5)7/h3-10,13,19H,12,14H2,1-2H3,(H2,26,28);5-9,12,17,25H,11,13H2,1-4H3,(H,26,27,30);2-4H,1H3/t19?,24-;17?,23-;/m00./s1.

What are the key properties of 3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;2-bromo-3-methylpyridine;tert-butyl N-[(7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-3-methyl-4-oxo-4a,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate?

3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;2-bromo-3-methylpyridine;tert-butyl N-[(7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-3-methyl-4-oxo-4a,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate has a molecular weight of 1066.12 g/mol, XLogP of 8.32, 5 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;2-bromo-3-methylpyridine;tert-butyl N-[(7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-3-methyl-4-oxo-4a,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate is sourced from PubChem (CID 160743409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).