4-[bis(4-fluorophenyl)methylamino]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol

C28H30F2N6O — CID 90804749

About 4-[bis(4-fluorophenyl)methylamino]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol

4-[bis(4-fluorophenyl)methylamino]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol (PubChem CID 90804749) has the molecular formula C28H30F2N6O and a molecular weight of 504.59 g/mol. Its IUPAC name is 4-[bis(4-fluorophenyl)methylamino]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol.

Molecular Properties

• Compound Name: 4-[bis(4-fluorophenyl)methylamino]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol
• PubChem CID: 90804749
• Molecular Formula: C28H30F2N6O
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.24
• IUPAC Name: 4-[bis(4-fluorophenyl)methylamino]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol
• SMILES: CC(C)n1cc2c(NC(c3ccc(F)cc3)c3ccc(F)cc3)nc(N3CC4CC3CN4C)nc2c1O
• InChI: InChI=1S/C28H30F2N6O/c1-16(2)35-15-23-25(27(35)37)32-28(36-14-21-12-22(36)13-34(21)3)33-26(23)31-24(17-4-8-19(29)9-5-17)18-6-10-20(30)11-7-18/h4-11,15-16,21-22,24,37H,12-14H2,1-3H3,(H,31,32,33)
• InChIKey: FQEFLSKHLOINCF-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 69.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[bis(4-fluorophenyl)methylamino]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol?

The IUPAC name of 4-[bis(4-fluorophenyl)methylamino]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol (CID 90804749) is 4-[bis(4-fluorophenyl)methylamino]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol.

What is the SMILES notation for 4-[bis(4-fluorophenyl)methylamino]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol?

The canonical SMILES for 4-[bis(4-fluorophenyl)methylamino]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol is CC(C)n1cc2c(NC(c3ccc(F)cc3)c3ccc(F)cc3)nc(N3CC4CC3CN4C)nc2c1O.

What is the InChIKey of 4-[bis(4-fluorophenyl)methylamino]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol?

The InChIKey is FQEFLSKHLOINCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O/c1-16(2)35-15-23-25(27(35)37)32-28(36-14-21-12-22(36)13-34(21)3)33-26(23)31-24(17-4-8-19(29)9-5-17)18-6-10-20(30)11-7-18/h4-11,15-16,21-22,24,37H,12-14H2,1-3H3,(H,31,32,33).

What are the key properties of 4-[bis(4-fluorophenyl)methylamino]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol?

4-[bis(4-fluorophenyl)methylamino]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol has a molecular weight of 504.59 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(4-fluorophenyl)methylamino]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol is sourced from PubChem (CID 90804749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).