1-[4-[4-[[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone

C24H28F4N6O2 — CID 90934913

About 1-[4-[4-[[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone

1-[4-[4-[[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 90934913) has the molecular formula C24H28F4N6O2 and a molecular weight of 508.52 g/mol. Its IUPAC name is 1-[4-[4-[[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
• PubChem CID: 90934913
• Molecular Formula: C24H28F4N6O2
• Molecular Weight: 508.52 g/mol
• Exact Mass: 508.22
• IUPAC Name: 1-[4-[4-[[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(c2nc(N[C@H](C)c3ccc(C(F)(F)F)c(F)c3)c3cn(C(C)C)c(O)c3n2)CC1
• InChI: InChI=1S/C24H28F4N6O2/c1-13(2)34-12-17-20(22(34)36)30-23(33-9-7-32(8-10-33)15(4)35)31-21(17)29-14(3)16-5-6-18(19(25)11-16)24(26,27)28/h5-6,11-14,36H,7-10H2,1-4H3,(H,29,30,31)/t14-/m1/s1
• InChIKey: RFUORNWTPVTYKG-CQSZACIVSA-N
• XLogP: 4.72
• TPSA: 86.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.52
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[4-[[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 90934913) is 1-[4-[4-[[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-[[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-[[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(N[C@H](C)c3ccc(C(F)(F)F)c(F)c3)c3cn(C(C)C)c(O)c3n2)CC1.

What is the InChIKey of 1-[4-[4-[[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?

The InChIKey is RFUORNWTPVTYKG-CQSZACIVSA-N. The full InChI is InChI=1S/C24H28F4N6O2/c1-13(2)34-12-17-20(22(34)36)30-23(33-9-7-32(8-10-33)15(4)35)31-21(17)29-14(3)16-5-6-18(19(25)11-16)24(26,27)28/h5-6,11-14,36H,7-10H2,1-4H3,(H,29,30,31)/t14-/m1/s1.

What are the key properties of 1-[4-[4-[[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?

1-[4-[4-[[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 508.52 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90934913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).