5-[4-[2,6-difluoro-4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]phenyl]piperazin-1-yl]-3-methyl-6H-triazolo[4,5-d]pyrimidin-7-one

C23H30F2N8O3 — CID 137017321

About 5-[4-[2,6-difluoro-4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]phenyl]piperazin-1-yl]-3-methyl-6H-triazolo[4,5-d]pyrimidin-7-one

5-[4-[2,6-difluoro-4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]phenyl]piperazin-1-yl]-3-methyl-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 137017321) has the molecular formula C23H30F2N8O3 and a molecular weight of 504.54 g/mol. Its IUPAC name is 5-[4-[2,6-difluoro-4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]phenyl]piperazin-1-yl]-3-methyl-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[4-[2,6-difluoro-4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]phenyl]piperazin-1-yl]-3-methyl-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 137017321
• Molecular Formula: C23H30F2N8O3
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.24
• IUPAC Name: 5-[4-[2,6-difluoro-4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]phenyl]piperazin-1-yl]-3-methyl-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: Cn1nnc2c(=O)[nH]c(N3CCN(c4c(F)cc(OCCN5CCC(C)(O)CC5)cc4F)CC3)nc21
• InChI: InChI=1S/C23H30F2N8O3/c1-23(35)3-5-31(6-4-23)11-12-36-15-13-16(24)19(17(25)14-15)32-7-9-33(10-8-32)22-26-20-18(21(34)27-22)28-29-30(20)2/h13-14,35H,3-12H2,1-2H3,(H,26,27,34)
• InChIKey: DCGUDPITTYFCNX-UHFFFAOYSA-N
• XLogP: 0.88
• TPSA: 115.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2,6-difluoro-4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]phenyl]piperazin-1-yl]-3-methyl-6H-triazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-[4-[2,6-difluoro-4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]phenyl]piperazin-1-yl]-3-methyl-6H-triazolo[4,5-d]pyrimidin-7-one (CID 137017321) is 5-[4-[2,6-difluoro-4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]phenyl]piperazin-1-yl]-3-methyl-6H-triazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-[4-[2,6-difluoro-4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]phenyl]piperazin-1-yl]-3-methyl-6H-triazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-[4-[2,6-difluoro-4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]phenyl]piperazin-1-yl]-3-methyl-6H-triazolo[4,5-d]pyrimidin-7-one is Cn1nnc2c(=O)[nH]c(N3CCN(c4c(F)cc(OCCN5CCC(C)(O)CC5)cc4F)CC3)nc21.

What is the InChIKey of 5-[4-[2,6-difluoro-4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]phenyl]piperazin-1-yl]-3-methyl-6H-triazolo[4,5-d]pyrimidin-7-one?

The InChIKey is DCGUDPITTYFCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N8O3/c1-23(35)3-5-31(6-4-23)11-12-36-15-13-16(24)19(17(25)14-15)32-7-9-33(10-8-32)22-26-20-18(21(34)27-22)28-29-30(20)2/h13-14,35H,3-12H2,1-2H3,(H,26,27,34).

What are the key properties of 5-[4-[2,6-difluoro-4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]phenyl]piperazin-1-yl]-3-methyl-6H-triazolo[4,5-d]pyrimidin-7-one?

5-[4-[2,6-difluoro-4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]phenyl]piperazin-1-yl]-3-methyl-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 504.54 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2,6-difluoro-4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]phenyl]piperazin-1-yl]-3-methyl-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 137017321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).