1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-(oxan-4-yl)pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone

C27H35FN6O3 — CID 91447069

About 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-(oxan-4-yl)pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone

1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-(oxan-4-yl)pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 91447069) has the molecular formula C27H35FN6O3 and a molecular weight of 510.61 g/mol. Its IUPAC name is 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-(oxan-4-yl)pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-(oxan-4-yl)pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
• PubChem CID: 91447069
• Molecular Formula: C27H35FN6O3
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.28
• IUPAC Name: 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-(oxan-4-yl)pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(c2nc(NC(C)(C)Cc3ccc(F)cc3)c3cn(C4CCOCC4)c(O)c3n2)CC1
• InChI: InChI=1S/C27H35FN6O3/c1-18(35)32-10-12-33(13-11-32)26-29-23-22(17-34(25(23)36)21-8-14-37-15-9-21)24(30-26)31-27(2,3)16-19-4-6-20(28)7-5-19/h4-7,17,21,36H,8-16H2,1-3H3,(H,29,30,31)
• InChIKey: ONTWNVAMCRAXJY-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 95.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-(oxan-4-yl)pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-(oxan-4-yl)pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 91447069) is 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-(oxan-4-yl)pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-(oxan-4-yl)pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-(oxan-4-yl)pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(NC(C)(C)Cc3ccc(F)cc3)c3cn(C4CCOCC4)c(O)c3n2)CC1.

What is the InChIKey of 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-(oxan-4-yl)pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?

The InChIKey is ONTWNVAMCRAXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN6O3/c1-18(35)32-10-12-33(13-11-32)26-29-23-22(17-34(25(23)36)21-8-14-37-15-9-21)24(30-26)31-27(2,3)16-19-4-6-20(28)7-5-19/h4-7,17,21,36H,8-16H2,1-3H3,(H,29,30,31).

What are the key properties of 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-(oxan-4-yl)pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?

1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-(oxan-4-yl)pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 510.61 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-(oxan-4-yl)pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 91447069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).