1-[4-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone

C26H31FN8O2 — CID 91529190

About 1-[4-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone

1-[4-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 91529190) has the molecular formula C26H31FN8O2 and a molecular weight of 506.59 g/mol. Its IUPAC name is 1-[4-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
• PubChem CID: 91529190
• Molecular Formula: C26H31FN8O2
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.26
• IUPAC Name: 1-[4-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(c2nc(N(C)Cc3cnn(-c4ccc(F)cc4)c3)c3cn(C(C)C)c(O)c3n2)CC1
• InChI: InChI=1S/C26H31FN8O2/c1-17(2)34-16-22-23(25(34)37)29-26(33-11-9-32(10-12-33)18(3)36)30-24(22)31(4)14-19-13-28-35(15-19)21-7-5-20(27)6-8-21/h5-8,13,15-17,37H,9-12,14H2,1-4H3
• InChIKey: KKEHFBGWXBZBET-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 95.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.59
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 91529190) is 1-[4-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]-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-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(N(C)Cc3cnn(-c4ccc(F)cc4)c3)c3cn(C(C)C)c(O)c3n2)CC1.

What is the InChIKey of 1-[4-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?

The InChIKey is KKEHFBGWXBZBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN8O2/c1-17(2)34-16-22-23(25(34)37)29-26(33-11-9-32(10-12-33)18(3)36)30-24(22)31(4)14-19-13-28-35(15-19)21-7-5-20(27)6-8-21/h5-8,13,15-17,37H,9-12,14H2,1-4H3.

What are the key properties of 1-[4-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?

1-[4-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 506.59 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 91529190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).