2-amino-3-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)phenyl]methyl]-5-[3-[[1-[1-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]ethyl]-5-oxo-4,4-diphenylimidazolidin-2-ylidene]amino]butyl]-5-(3-fluorophenyl)imidazol-4-one

C57H51FN12O4 — CID 137289364

About 2-amino-3-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)phenyl]methyl]-5-[3-[[1-[1-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]ethyl]-5-oxo-4,4-diphenylimidazolidin-2-ylidene]amino]butyl]-5-(3-fluorophenyl)imidazol-4-one

2-amino-3-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)phenyl]methyl]-5-[3-[[1-[1-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]ethyl]-5-oxo-4,4-diphenylimidazolidin-2-ylidene]amino]butyl]-5-(3-fluorophenyl)imidazol-4-one (PubChem CID 137289364) has the molecular formula C57H51FN12O4 and a molecular weight of 987.11 g/mol. Its IUPAC name is 2-amino-3-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)phenyl]methyl]-5-[3-[[1-[1-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]ethyl]-5-oxo-4,4-diphenylimidazolidin-2-ylidene]amino]butyl]-5-(3-fluorophenyl)imidazol-4-one.

Molecular Properties

• Compound Name: 2-amino-3-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)phenyl]methyl]-5-[3-[[1-[1-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]ethyl]-5-oxo-4,4-diphenylimidazolidin-2-ylidene]amino]butyl]-5-(3-fluorophenyl)imidazol-4-one
• PubChem CID: 137289364
• Molecular Formula: C57H51FN12O4
• Molecular Weight: 987.11 g/mol
• Exact Mass: 986.41
• IUPAC Name: 2-amino-3-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)phenyl]methyl]-5-[3-[[1-[1-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]ethyl]-5-oxo-4,4-diphenylimidazolidin-2-ylidene]amino]butyl]-5-(3-fluorophenyl)imidazol-4-one
• SMILES: CC(CCC1(c2cccc(F)c2)N=C(N)N(Cc2cccc(C(=O)N3Cc4nccnc4C3)c2)C1=O)/N=C1\NC(c2ccccc2)(c2ccccc2)C(=O)N1C(C)c1cccc(C(=O)N2Cc3cncnc3C2)c1
• InChI: InChI=1S/C57H51FN12O4/c1-36(22-23-56(45-20-11-21-46(58)28-45)52(73)69(54(59)65-56)30-38-12-9-14-40(26-38)50(71)68-33-48-49(34-68)62-25-24-61-48)64-55-66-57(43-16-5-3-6-17-43,44-18-7-4-8-19-44)53(74)70(55)37(2)39-13-10-15-41(27-39)51(72)67-31-42-29-60-35-63-47(42)32-67/h3-21,24-29,35-37H,22-23,30-34H2,1-2H3,(H2,59,65)(H,64,66)
• InChIKey: JYOQNVDSFVEBHR-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 195.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.11
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)phenyl]methyl]-5-[3-[[1-[1-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]ethyl]-5-oxo-4,4-diphenylimidazolidin-2-ylidene]amino]butyl]-5-(3-fluorophenyl)imidazol-4-one?

The IUPAC name of 2-amino-3-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)phenyl]methyl]-5-[3-[[1-[1-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]ethyl]-5-oxo-4,4-diphenylimidazolidin-2-ylidene]amino]butyl]-5-(3-fluorophenyl)imidazol-4-one (CID 137289364) is 2-amino-3-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)phenyl]methyl]-5-[3-[[1-[1-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]ethyl]-5-oxo-4,4-diphenylimidazolidin-2-ylidene]amino]butyl]-5-(3-fluorophenyl)imidazol-4-one.

What is the SMILES notation for 2-amino-3-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)phenyl]methyl]-5-[3-[[1-[1-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]ethyl]-5-oxo-4,4-diphenylimidazolidin-2-ylidene]amino]butyl]-5-(3-fluorophenyl)imidazol-4-one?

The canonical SMILES for 2-amino-3-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)phenyl]methyl]-5-[3-[[1-[1-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]ethyl]-5-oxo-4,4-diphenylimidazolidin-2-ylidene]amino]butyl]-5-(3-fluorophenyl)imidazol-4-one is CC(CCC1(c2cccc(F)c2)N=C(N)N(Cc2cccc(C(=O)N3Cc4nccnc4C3)c2)C1=O)/N=C1\NC(c2ccccc2)(c2ccccc2)C(=O)N1C(C)c1cccc(C(=O)N2Cc3cncnc3C2)c1.

What is the InChIKey of 2-amino-3-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)phenyl]methyl]-5-[3-[[1-[1-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]ethyl]-5-oxo-4,4-diphenylimidazolidin-2-ylidene]amino]butyl]-5-(3-fluorophenyl)imidazol-4-one?

The InChIKey is JYOQNVDSFVEBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H51FN12O4/c1-36(22-23-56(45-20-11-21-46(58)28-45)52(73)69(54(59)65-56)30-38-12-9-14-40(26-38)50(71)68-33-48-49(34-68)62-25-24-61-48)64-55-66-57(43-16-5-3-6-17-43,44-18-7-4-8-19-44)53(74)70(55)37(2)39-13-10-15-41(27-39)51(72)67-31-42-29-60-35-63-47(42)32-67/h3-21,24-29,35-37H,22-23,30-34H2,1-2H3,(H2,59,65)(H,64,66).

What are the key properties of 2-amino-3-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)phenyl]methyl]-5-[3-[[1-[1-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]ethyl]-5-oxo-4,4-diphenylimidazolidin-2-ylidene]amino]butyl]-5-(3-fluorophenyl)imidazol-4-one?

2-amino-3-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)phenyl]methyl]-5-[3-[[1-[1-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]ethyl]-5-oxo-4,4-diphenylimidazolidin-2-ylidene]amino]butyl]-5-(3-fluorophenyl)imidazol-4-one has a molecular weight of 987.11 g/mol, XLogP of 6.93, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)phenyl]methyl]-5-[3-[[1-[1-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]ethyl]-5-oxo-4,4-diphenylimidazolidin-2-ylidene]amino]butyl]-5-(3-fluorophenyl)imidazol-4-one is sourced from PubChem (CID 137289364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).