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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Related Compounds

6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-chloro-9-methylpurine
CID 170450183
tert-butyl N-[2-[6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-8-deuterio-2-hydrazinylpurin-9-yl]ethyl]-N-methylcarbamate
CID 170533782
[4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]pteridin-2-yl]hydrazine
CID 171048498
4-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-6-chloro-1-methylpyrazolo[5,4-d]pyrimidine
CID 170615235
7-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-5-chloro-2,3-dimethylimidazo[4,5-b]pyridine
CID 176717007
2-[4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-2-deuterio-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine
CID 170533779
6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3,8,9-trimethylpurin-2-one;ethane;oxolane
CID 176717082
[6-chloro-4-[(2S,5R)-5-ethyl-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]hydrazine
CID 170553881
6-[4-[bis(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-chloro-8,9-dimethylpurine;ethane;oxolane
CID 170615267
(2S)-1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-2-(4-fluorophenyl)-2-hydroxyethanone
CID 97284668
2-[(2R)-4-[(3-bromophenyl)-(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]acetic acid
CID 68931684
1-(4-fluorophenyl)-N'-methyl-N'-(1-methylpiperidin-4-yl)propane-1,3-diamine
CID 62644970

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).