2-[4-[5-[3-[7-[4-[2-(2-adamantyl)ethyl]piperazin-1-yl]heptyl]phenyl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanol

C48H67N7O — CID 165399009

IUPAC2-[4-[5-[3-[7-[4-[2-(2-adamantyl)ethyl]piperazin-1-yl]heptyl]phenyl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanol
SMILESCc1nn2c(N3CCN(CCO)CC3)cc(-c3cccc(CCCCCCCN4CCN(CCC5C6CC7CC(C6)CC5C7)CC4)c3)nc2c1-c1ccccc1
InChIInChI=1S/C48H67N7O/c1-36-47(40-13-7-5-8-14-40)48-49-45(35-46(55(48)50-36)54-25-23-53(24-26-54)27-28-56)41-15-10-12-37(30-41)11-6-3-2-4-9-17-51-19-21-52(22-20-51)18-16-44-42-31-38-29-39(33-42)34-43(44)32-38/h5,7-8,10,12-15,30,35,38-39,42-44,56H,2-4,6,9,11,16-29,31-34H2,1H3
InChIKeyJZPUPCHMGNCJET-UHFFFAOYSA-N
MW758.11 g/mol
LogP8.06
Rot. Bonds16

About 2-[4-[5-[3-[7-[4-[2-(2-adamantyl)ethyl]piperazin-1-yl]heptyl]phenyl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanol

2-[4-[5-[3-[7-[4-[2-(2-adamantyl)ethyl]piperazin-1-yl]heptyl]phenyl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanol (PubChem CID 165399009) has the molecular formula C48H67N7O and a molecular weight of 758.11 g/mol. Its IUPAC name is 2-[4-[5-[3-[7-[4-[2-(2-adamantyl)ethyl]piperazin-1-yl]heptyl]phenyl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[5-[3-[7-[4-[2-(2-adamantyl)ethyl]piperazin-1-yl]heptyl]phenyl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanol
PubChem CID165399009
Molecular FormulaC48H67N7O
Molecular Weight758.11 g/mol
Exact Mass757.54
IUPAC Name2-[4-[5-[3-[7-[4-[2-(2-adamantyl)ethyl]piperazin-1-yl]heptyl]phenyl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanol
SMILESCc1nn2c(N3CCN(CCO)CC3)cc(-c3cccc(CCCCCCCN4CCN(CCC5C6CC7CC(C6)CC5C7)CC4)c3)nc2c1-c1ccccc1
InChIInChI=1S/C48H67N7O/c1-36-47(40-13-7-5-8-14-40)48-49-45(35-46(55(48)50-36)54-25-23-53(24-26-54)27-28-56)41-15-10-12-37(30-41)11-6-3-2-4-9-17-51-19-21-52(22-20-51)18-16-44-42-31-38-29-39(33-42)34-43(44)32-38/h5,7-8,10,12-15,30,35,38-39,42-44,56H,2-4,6,9,11,16-29,31-34H2,1H3
InChIKeyJZPUPCHMGNCJET-UHFFFAOYSA-N
XLogP8.06
TPSA63.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.11
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[3-[7-[4-[2-(2-adamantyl)ethyl]piperazin-1-yl]heptyl]phenyl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[5-[3-[7-[4-[2-(2-adamantyl)ethyl]piperazin-1-yl]heptyl]phenyl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanol (CID 165399009) is 2-[4-[5-[3-[7-[4-[2-(2-adamantyl)ethyl]piperazin-1-yl]heptyl]phenyl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[5-[3-[7-[4-[2-(2-adamantyl)ethyl]piperazin-1-yl]heptyl]phenyl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[5-[3-[7-[4-[2-(2-adamantyl)ethyl]piperazin-1-yl]heptyl]phenyl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanol is Cc1nn2c(N3CCN(CCO)CC3)cc(-c3cccc(CCCCCCCN4CCN(CCC5C6CC7CC(C6)CC5C7)CC4)c3)nc2c1-c1ccccc1.
What is the InChIKey of 2-[4-[5-[3-[7-[4-[2-(2-adamantyl)ethyl]piperazin-1-yl]heptyl]phenyl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanol?
The InChIKey is JZPUPCHMGNCJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H67N7O/c1-36-47(40-13-7-5-8-14-40)48-49-45(35-46(55(48)50-36)54-25-23-53(24-26-54)27-28-56)41-15-10-12-37(30-41)11-6-3-2-4-9-17-51-19-21-52(22-20-51)18-16-44-42-31-38-29-39(33-42)34-43(44)32-38/h5,7-8,10,12-15,30,35,38-39,42-44,56H,2-4,6,9,11,16-29,31-34H2,1H3.
What are the key properties of 2-[4-[5-[3-[7-[4-[2-(2-adamantyl)ethyl]piperazin-1-yl]heptyl]phenyl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanol?
2-[4-[5-[3-[7-[4-[2-(2-adamantyl)ethyl]piperazin-1-yl]heptyl]phenyl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanol has a molecular weight of 758.11 g/mol, XLogP of 8.06, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[3-[7-[4-[2-(2-adamantyl)ethyl]piperazin-1-yl]heptyl]phenyl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 165399009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).