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

C44H58N6O2 — CID 165399069

IUPAC2-(2-adamantyl)-N-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptyl]acetamide
SMILESCc1nn2c(N3CCN(CCO)CC3)cc(-c3cccc(CCCCCCCNC(=O)CC4C5CC6CC(C5)CC4C6)c3)nc2c1-c1ccccc1
InChIInChI=1S/C44H58N6O2/c1-31-43(35-13-7-5-8-14-35)44-46-40(30-42(50(44)47-31)49-19-17-48(18-20-49)21-22-51)36-15-10-12-32(24-36)11-6-3-2-4-9-16-45-41(52)29-39-37-25-33-23-34(27-37)28-38(39)26-33/h5,7-8,10,12-15,24,30,33-34,37-39,51H,2-4,6,9,11,16-23,25-29H2,1H3,(H,45,52)
InChIKeyMJFPJBBRBSQSMF-UHFFFAOYSA-N
MW702.99 g/mol
LogP7.56
Rot. Bonds15

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

2-(2-adamantyl)-N-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptyl]acetamide (PubChem CID 165399069) has the molecular formula C44H58N6O2 and a molecular weight of 702.99 g/mol. Its IUPAC name is 2-(2-adamantyl)-N-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptyl]acetamide.

Molecular Properties

Compound Name2-(2-adamantyl)-N-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptyl]acetamide
PubChem CID165399069
Molecular FormulaC44H58N6O2
Molecular Weight702.99 g/mol
Exact Mass702.46
IUPAC Name2-(2-adamantyl)-N-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptyl]acetamide
SMILESCc1nn2c(N3CCN(CCO)CC3)cc(-c3cccc(CCCCCCCNC(=O)CC4C5CC6CC(C5)CC4C6)c3)nc2c1-c1ccccc1
InChIInChI=1S/C44H58N6O2/c1-31-43(35-13-7-5-8-14-35)44-46-40(30-42(50(44)47-31)49-19-17-48(18-20-49)21-22-51)36-15-10-12-32(24-36)11-6-3-2-4-9-16-45-41(52)29-39-37-25-33-23-34(27-37)28-38(39)26-33/h5,7-8,10,12-15,24,30,33-34,37-39,51H,2-4,6,9,11,16-23,25-29H2,1H3,(H,45,52)
InChIKeyMJFPJBBRBSQSMF-UHFFFAOYSA-N
XLogP7.56
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.99
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2-adamantyl)-N-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptyl]acetamide?
The IUPAC name of 2-(2-adamantyl)-N-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptyl]acetamide (CID 165399069) is 2-(2-adamantyl)-N-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptyl]acetamide.
What is the SMILES notation for 2-(2-adamantyl)-N-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptyl]acetamide?
The canonical SMILES for 2-(2-adamantyl)-N-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptyl]acetamide is Cc1nn2c(N3CCN(CCO)CC3)cc(-c3cccc(CCCCCCCNC(=O)CC4C5CC6CC(C5)CC4C6)c3)nc2c1-c1ccccc1.
What is the InChIKey of 2-(2-adamantyl)-N-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptyl]acetamide?
The InChIKey is MJFPJBBRBSQSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58N6O2/c1-31-43(35-13-7-5-8-14-35)44-46-40(30-42(50(44)47-31)49-19-17-48(18-20-49)21-22-51)36-15-10-12-32(24-36)11-6-3-2-4-9-16-45-41(52)29-39-37-25-33-23-34(27-37)28-38(39)26-33/h5,7-8,10,12-15,24,30,33-34,37-39,51H,2-4,6,9,11,16-23,25-29H2,1H3,(H,45,52).
What are the key properties of 2-(2-adamantyl)-N-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptyl]acetamide?
2-(2-adamantyl)-N-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptyl]acetamide has a molecular weight of 702.99 g/mol, XLogP of 7.56, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)-N-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptyl]acetamide is sourced from PubChem (CID 165399069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).