2-[6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-hydrazinylpurin-9-yl]-N,N-dimethylethanamine

C27H33F2N9 — CID 177060998

IUPAC2-[6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-hydrazinylpurin-9-yl]-N,N-dimethylethanamine
SMILESCC1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)CCN1c1nc(NN)nc2c1ncn2CCN(C)C
InChIInChI=1S/C27H33F2N9/c1-18-16-36(24(19-4-8-21(28)9-5-19)20-6-10-22(29)11-7-20)14-15-38(18)26-23-25(32-27(33-26)34-30)37(17-31-23)13-12-35(2)3/h4-11,17-18,24H,12-16,30H2,1-3H3,(H,32,33,34)
InChIKeyVQLFCEPREDJUCF-UHFFFAOYSA-N
MW521.62 g/mol
LogP3.25
Rot. Bonds8

About 2-[6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-hydrazinylpurin-9-yl]-N,N-dimethylethanamine

2-[6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-hydrazinylpurin-9-yl]-N,N-dimethylethanamine (PubChem CID 177060998) has the molecular formula C27H33F2N9 and a molecular weight of 521.62 g/mol. Its IUPAC name is 2-[6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-hydrazinylpurin-9-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-hydrazinylpurin-9-yl]-N,N-dimethylethanamine
PubChem CID177060998
Molecular FormulaC27H33F2N9
Molecular Weight521.62 g/mol
Exact Mass521.28
IUPAC Name2-[6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-hydrazinylpurin-9-yl]-N,N-dimethylethanamine
SMILESCC1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)CCN1c1nc(NN)nc2c1ncn2CCN(C)C
InChIInChI=1S/C27H33F2N9/c1-18-16-36(24(19-4-8-21(28)9-5-19)20-6-10-22(29)11-7-20)14-15-38(18)26-23-25(32-27(33-26)34-30)37(17-31-23)13-12-35(2)3/h4-11,17-18,24H,12-16,30H2,1-3H3,(H,32,33,34)
InChIKeyVQLFCEPREDJUCF-UHFFFAOYSA-N
XLogP3.25
TPSA91.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-hydrazinylpurin-9-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-hydrazinylpurin-9-yl]-N,N-dimethylethanamine (CID 177060998) is 2-[6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-hydrazinylpurin-9-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-hydrazinylpurin-9-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-hydrazinylpurin-9-yl]-N,N-dimethylethanamine is CC1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)CCN1c1nc(NN)nc2c1ncn2CCN(C)C.
What is the InChIKey of 2-[6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-hydrazinylpurin-9-yl]-N,N-dimethylethanamine?
The InChIKey is VQLFCEPREDJUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N9/c1-18-16-36(24(19-4-8-21(28)9-5-19)20-6-10-22(29)11-7-20)14-15-38(18)26-23-25(32-27(33-26)34-30)37(17-31-23)13-12-35(2)3/h4-11,17-18,24H,12-16,30H2,1-3H3,(H,32,33,34).
What are the key properties of 2-[6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-hydrazinylpurin-9-yl]-N,N-dimethylethanamine?
2-[6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-hydrazinylpurin-9-yl]-N,N-dimethylethanamine has a molecular weight of 521.62 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-hydrazinylpurin-9-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 177060998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).