4-[(4R)-5-hydroxy-6-[4-[methyl(3-phenoxypropyl)amino]butyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile

C34H34F3N5O3 — CID 90712592

About 4-[(4R)-5-hydroxy-6-[4-[methyl(3-phenoxypropyl)amino]butyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile

4-[(4R)-5-hydroxy-6-[4-[methyl(3-phenoxypropyl)amino]butyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile (PubChem CID 90712592) has the molecular formula C34H34F3N5O3 and a molecular weight of 617.67 g/mol. Its IUPAC name is 4-[(4R)-5-hydroxy-6-[4-[methyl(3-phenoxypropyl)amino]butyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(4R)-5-hydroxy-6-[4-[methyl(3-phenoxypropyl)amino]butyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile
• PubChem CID: 90712592
• Molecular Formula: C34H34F3N5O3
• Molecular Weight: 617.67 g/mol
• Exact Mass: 617.26
• IUPAC Name: 4-[(4R)-5-hydroxy-6-[4-[methyl(3-phenoxypropyl)amino]butyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile
• SMILES: CN(CCCCn1cc2c(c1O)[C@@H](c1ccc(C#N)cc1)NC(=O)N2c1cccc(C(F)(F)F)c1)CCCOc1ccccc1
• InChI: InChI=1S/C34H34F3N5O3/c1-40(18-8-20-45-28-11-3-2-4-12-28)17-5-6-19-41-23-29-30(32(41)43)31(25-15-13-24(22-38)14-16-25)39-33(44)42(29)27-10-7-9-26(21-27)34(35,36)37/h2-4,7,9-16,21,23,31,43H,5-6,8,17-20H2,1H3,(H,39,44)/t31-/m1/s1
• InChIKey: WUYYWDYUOKUTLX-WJOKGBTCSA-N
• XLogP: 7.22
• TPSA: 93.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.67
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
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)-5-hydroxy-6-[4-[methyl(3-phenoxypropyl)amino]butyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile?

The IUPAC name of 4-[(4R)-5-hydroxy-6-[4-[methyl(3-phenoxypropyl)amino]butyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile (CID 90712592) is 4-[(4R)-5-hydroxy-6-[4-[methyl(3-phenoxypropyl)amino]butyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 4-[(4R)-5-hydroxy-6-[4-[methyl(3-phenoxypropyl)amino]butyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 4-[(4R)-5-hydroxy-6-[4-[methyl(3-phenoxypropyl)amino]butyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile is CN(CCCCn1cc2c(c1O)[C@@H](c1ccc(C#N)cc1)NC(=O)N2c1cccc(C(F)(F)F)c1)CCCOc1ccccc1.

What is the InChIKey of 4-[(4R)-5-hydroxy-6-[4-[methyl(3-phenoxypropyl)amino]butyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile?

The InChIKey is WUYYWDYUOKUTLX-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H34F3N5O3/c1-40(18-8-20-45-28-11-3-2-4-12-28)17-5-6-19-41-23-29-30(32(41)43)31(25-15-13-24(22-38)14-16-25)39-33(44)42(29)27-10-7-9-26(21-27)34(35,36)37/h2-4,7,9-16,21,23,31,43H,5-6,8,17-20H2,1H3,(H,39,44)/t31-/m1/s1.

What are the key properties of 4-[(4R)-5-hydroxy-6-[4-[methyl(3-phenoxypropyl)amino]butyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile?

4-[(4R)-5-hydroxy-6-[4-[methyl(3-phenoxypropyl)amino]butyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile has a molecular weight of 617.67 g/mol, XLogP of 7.22, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R)-5-hydroxy-6-[4-[methyl(3-phenoxypropyl)amino]butyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 90712592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).