4-[(4R)-3-[5-[3-(4-bromophenoxy)propyl-methylamino]pentyl]-6-ethyl-5-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile

C37H39BrF3N5O3 — CID 91473693

About 4-[(4R)-3-[5-[3-(4-bromophenoxy)propyl-methylamino]pentyl]-6-ethyl-5-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile

4-[(4R)-3-[5-[3-(4-bromophenoxy)propyl-methylamino]pentyl]-6-ethyl-5-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile (PubChem CID 91473693) has the molecular formula C37H39BrF3N5O3 and a molecular weight of 738.65 g/mol. Its IUPAC name is 4-[(4R)-3-[5-[3-(4-bromophenoxy)propyl-methylamino]pentyl]-6-ethyl-5-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(4R)-3-[5-[3-(4-bromophenoxy)propyl-methylamino]pentyl]-6-ethyl-5-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile
• PubChem CID: 91473693
• Molecular Formula: C37H39BrF3N5O3
• Molecular Weight: 738.65 g/mol
• Exact Mass: 737.22
• IUPAC Name: 4-[(4R)-3-[5-[3-(4-bromophenoxy)propyl-methylamino]pentyl]-6-ethyl-5-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile
• SMILES: CCn1cc2c(c1O)[C@@H](c1ccc(C#N)cc1)N(CCCCCN(C)CCCOc1ccc(Br)cc1)C(=O)N2c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C37H39BrF3N5O3/c1-3-44-25-32-33(35(44)47)34(27-13-11-26(24-42)12-14-27)45(36(48)46(32)30-10-7-9-28(23-30)37(39,40)41)21-6-4-5-19-43(2)20-8-22-49-31-17-15-29(38)16-18-31/h7,9-18,23,25,34,47H,3-6,8,19-22H2,1-2H3/t34-/m1/s1
• InChIKey: BHYMSRRFZVAYNK-UUWRZZSWSA-N
• XLogP: 9.10
• TPSA: 84.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.65
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-3-[5-[3-(4-bromophenoxy)propyl-methylamino]pentyl]-6-ethyl-5-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile?

The IUPAC name of 4-[(4R)-3-[5-[3-(4-bromophenoxy)propyl-methylamino]pentyl]-6-ethyl-5-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile (CID 91473693) is 4-[(4R)-3-[5-[3-(4-bromophenoxy)propyl-methylamino]pentyl]-6-ethyl-5-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 4-[(4R)-3-[5-[3-(4-bromophenoxy)propyl-methylamino]pentyl]-6-ethyl-5-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 4-[(4R)-3-[5-[3-(4-bromophenoxy)propyl-methylamino]pentyl]-6-ethyl-5-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile is CCn1cc2c(c1O)[C@@H](c1ccc(C#N)cc1)N(CCCCCN(C)CCCOc1ccc(Br)cc1)C(=O)N2c1cccc(C(F)(F)F)c1.

What is the InChIKey of 4-[(4R)-3-[5-[3-(4-bromophenoxy)propyl-methylamino]pentyl]-6-ethyl-5-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile?

The InChIKey is BHYMSRRFZVAYNK-UUWRZZSWSA-N. The full InChI is InChI=1S/C37H39BrF3N5O3/c1-3-44-25-32-33(35(44)47)34(27-13-11-26(24-42)12-14-27)45(36(48)46(32)30-10-7-9-28(23-30)37(39,40)41)21-6-4-5-19-43(2)20-8-22-49-31-17-15-29(38)16-18-31/h7,9-18,23,25,34,47H,3-6,8,19-22H2,1-2H3/t34-/m1/s1.

What are the key properties of 4-[(4R)-3-[5-[3-(4-bromophenoxy)propyl-methylamino]pentyl]-6-ethyl-5-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile?

4-[(4R)-3-[5-[3-(4-bromophenoxy)propyl-methylamino]pentyl]-6-ethyl-5-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile has a molecular weight of 738.65 g/mol, XLogP of 9.10, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R)-3-[5-[3-(4-bromophenoxy)propyl-methylamino]pentyl]-6-ethyl-5-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 91473693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).