[6-[(5R)-4-[(3-chloro-4-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurin-2-yl]hydrazine

C24H30ClF3N8 — CID 170615287

About [6-[(5R)-4-[(3-chloro-4-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurin-2-yl]hydrazine

[6-[(5R)-4-[(3-chloro-4-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurin-2-yl]hydrazine (PubChem CID 170615287) has the molecular formula C24H30ClF3N8 and a molecular weight of 523.01 g/mol. Its IUPAC name is [6-[(5R)-4-[(3-chloro-4-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurin-2-yl]hydrazine.

Molecular Properties

• Compound Name: [6-[(5R)-4-[(3-chloro-4-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurin-2-yl]hydrazine
• PubChem CID: 170615287
• Molecular Formula: C24H30ClF3N8
• Molecular Weight: 523.01 g/mol
• Exact Mass: 522.22
• IUPAC Name: [6-[(5R)-4-[(3-chloro-4-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurin-2-yl]hydrazine
• SMILES: Cc1nc2c(N3C[C@@H](C)N(C(c4ccc(F)c(Cl)c4)C4CC(F)(F)C4)CC3C)nc(NN)nc2n1C
• InChI: InChI=1S/C24H30ClF3N8/c1-12-11-36(22-19-21(31-23(32-22)33-29)34(4)14(3)30-19)13(2)10-35(12)20(16-8-24(27,28)9-16)15-5-6-18(26)17(25)7-15/h5-7,12-13,16,20H,8-11,29H2,1-4H3,(H,31,32,33)/t12-,13?,20?/m1/s1
• InChIKey: UAKGAONHGAZBSY-CIQOGTPDSA-N
• XLogP: 4.44
• TPSA: 88.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.01
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[(5R)-4-[(3-chloro-4-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurin-2-yl]hydrazine?

The IUPAC name of [6-[(5R)-4-[(3-chloro-4-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurin-2-yl]hydrazine (CID 170615287) is [6-[(5R)-4-[(3-chloro-4-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurin-2-yl]hydrazine.

What is the SMILES notation for [6-[(5R)-4-[(3-chloro-4-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurin-2-yl]hydrazine?

The canonical SMILES for [6-[(5R)-4-[(3-chloro-4-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurin-2-yl]hydrazine is Cc1nc2c(N3C[C@@H](C)N(C(c4ccc(F)c(Cl)c4)C4CC(F)(F)C4)CC3C)nc(NN)nc2n1C.

What is the InChIKey of [6-[(5R)-4-[(3-chloro-4-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurin-2-yl]hydrazine?

The InChIKey is UAKGAONHGAZBSY-CIQOGTPDSA-N. The full InChI is InChI=1S/C24H30ClF3N8/c1-12-11-36(22-19-21(31-23(32-22)33-29)34(4)14(3)30-19)13(2)10-35(12)20(16-8-24(27,28)9-16)15-5-6-18(26)17(25)7-15/h5-7,12-13,16,20H,8-11,29H2,1-4H3,(H,31,32,33)/t12-,13?,20?/m1/s1.

What are the key properties of [6-[(5R)-4-[(3-chloro-4-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurin-2-yl]hydrazine?

[6-[(5R)-4-[(3-chloro-4-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurin-2-yl]hydrazine has a molecular weight of 523.01 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(5R)-4-[(3-chloro-4-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurin-2-yl]hydrazine is sourced from PubChem (CID 170615287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).