2-(4-acetylpiperazin-1-yl)-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one

C22H32N8O3 — CID 57499944

About 2-(4-acetylpiperazin-1-yl)-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one

2-(4-acetylpiperazin-1-yl)-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 57499944) has the molecular formula C22H32N8O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-(4-acetylpiperazin-1-yl)-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
• PubChem CID: 57499944
• Molecular Formula: C22H32N8O3
• Molecular Weight: 456.55 g/mol
• Exact Mass: 456.26
• IUPAC Name: 2-(4-acetylpiperazin-1-yl)-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
• SMILES: CC(=O)N1CCN(c2nc(NCc3nc(CC(C)C)no3)c3c(n2)C(=O)N(C(C)C)C3)CC1
• InChI: InChI=1S/C22H32N8O3/c1-13(2)10-17-24-18(33-27-17)11-23-20-16-12-30(14(3)4)21(32)19(16)25-22(26-20)29-8-6-28(7-9-29)15(5)31/h13-14H,6-12H2,1-5H3,(H,23,25,26)
• InChIKey: OHJWZQMQELPGDZ-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 120.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.55
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?

The IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 57499944) is 2-(4-acetylpiperazin-1-yl)-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.

What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?

The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is CC(=O)N1CCN(c2nc(NCc3nc(CC(C)C)no3)c3c(n2)C(=O)N(C(C)C)C3)CC1.

What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?

The InChIKey is OHJWZQMQELPGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N8O3/c1-13(2)10-17-24-18(33-27-17)11-23-20-16-12-30(14(3)4)21(32)19(16)25-22(26-20)29-8-6-28(7-9-29)15(5)31/h13-14H,6-12H2,1-5H3,(H,23,25,26).

What are the key properties of 2-(4-acetylpiperazin-1-yl)-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?

2-(4-acetylpiperazin-1-yl)-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 456.55 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetylpiperazin-1-yl)-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 57499944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).