2-[[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one

C25H29F3N6O — CID 146194208

About 2-[[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one

2-[[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one (PubChem CID 146194208) has the molecular formula C25H29F3N6O and a molecular weight of 486.54 g/mol. Its IUPAC name is 2-[[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one.

Molecular Properties

• Compound Name: 2-[[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
• PubChem CID: 146194208
• Molecular Formula: C25H29F3N6O
• Molecular Weight: 486.54 g/mol
• Exact Mass: 486.24
• IUPAC Name: 2-[[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
• SMILES: Cc1nc(NCc2cc(C)n(-c3ccc(C(F)(F)F)cc3)c2C)nc2c1NC(=O)C(C(C)C)N2C
• InChI: InChI=1S/C25H29F3N6O/c1-13(2)21-23(35)31-20-15(4)30-24(32-22(20)33(21)6)29-12-17-11-14(3)34(16(17)5)19-9-7-18(8-10-19)25(26,27)28/h7-11,13,21H,12H2,1-6H3,(H,31,35)(H,29,30,32)
• InChIKey: UKEAGQYLSLNPAB-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.54
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?

The IUPAC name of 2-[[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one (CID 146194208) is 2-[[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one.

What is the SMILES notation for 2-[[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?

The canonical SMILES for 2-[[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one is Cc1nc(NCc2cc(C)n(-c3ccc(C(F)(F)F)cc3)c2C)nc2c1NC(=O)C(C(C)C)N2C.

What is the InChIKey of 2-[[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?

The InChIKey is UKEAGQYLSLNPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O/c1-13(2)21-23(35)31-20-15(4)30-24(32-22(20)33(21)6)29-12-17-11-14(3)34(16(17)5)19-9-7-18(8-10-19)25(26,27)28/h7-11,13,21H,12H2,1-6H3,(H,31,35)(H,29,30,32).

What are the key properties of 2-[[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?

2-[[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one has a molecular weight of 486.54 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146194208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).