2-[(5S,7R)-3-methyl-1-adamantyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]acetamide;dihydrochloride

C23H37Cl2N5O — CID 45265570

IUPAC2-[(5S,7R)-3-methyl-1-adamantyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]acetamide;dihydrochloride
SMILESCC12C[C@H]3C[C@@H](C1)CC(CC(=O)NCCN1CCN(c4ncccn4)CC1)(C3)C2.Cl.Cl
InChIInChI=1S/C23H35N5O.2ClH/c1-22-12-18-11-19(13-22)15-23(14-18,17-22)16-20(29)24-5-6-27-7-9-28(10-8-27)21-25-3-2-4-26-21;;/h2-4,18-19H,5-17H2,1H3,(H,24,29);2*1H/t18-,19+,22?,23?;;
InChIKeyLOAHIWGNBSFZPW-JHSZFHJXSA-N
MW470.49 g/mol
LogP3.56
Rot. Bonds6

About 2-[(5S,7R)-3-methyl-1-adamantyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]acetamide;dihydrochloride

2-[(5S,7R)-3-methyl-1-adamantyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]acetamide;dihydrochloride (PubChem CID 45265570) has the molecular formula C23H37Cl2N5O and a molecular weight of 470.49 g/mol. Its IUPAC name is 2-[(5S,7R)-3-methyl-1-adamantyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]acetamide;dihydrochloride.

Molecular Properties

Compound Name2-[(5S,7R)-3-methyl-1-adamantyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]acetamide;dihydrochloride
PubChem CID45265570
Molecular FormulaC23H37Cl2N5O
Molecular Weight470.49 g/mol
Exact Mass469.24
IUPAC Name2-[(5S,7R)-3-methyl-1-adamantyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]acetamide;dihydrochloride
SMILESCC12C[C@H]3C[C@@H](C1)CC(CC(=O)NCCN1CCN(c4ncccn4)CC1)(C3)C2.Cl.Cl
InChIInChI=1S/C23H35N5O.2ClH/c1-22-12-18-11-19(13-22)15-23(14-18,17-22)16-20(29)24-5-6-27-7-9-28(10-8-27)21-25-3-2-4-26-21;;/h2-4,18-19H,5-17H2,1H3,(H,24,29);2*1H/t18-,19+,22?,23?;;
InChIKeyLOAHIWGNBSFZPW-JHSZFHJXSA-N
XLogP3.56
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(5S,7R)-3-methyl-1-adamantyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]acetamide;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,7R)-3-methyl-1-adamantyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]acetamide;dihydrochloride?
The IUPAC name of 2-[(5S,7R)-3-methyl-1-adamantyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]acetamide;dihydrochloride (CID 45265570) is 2-[(5S,7R)-3-methyl-1-adamantyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]acetamide;dihydrochloride.
What is the SMILES notation for 2-[(5S,7R)-3-methyl-1-adamantyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]acetamide;dihydrochloride?
The canonical SMILES for 2-[(5S,7R)-3-methyl-1-adamantyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]acetamide;dihydrochloride is CC12C[C@H]3C[C@@H](C1)CC(CC(=O)NCCN1CCN(c4ncccn4)CC1)(C3)C2.Cl.Cl.
What is the InChIKey of 2-[(5S,7R)-3-methyl-1-adamantyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]acetamide;dihydrochloride?
The InChIKey is LOAHIWGNBSFZPW-JHSZFHJXSA-N. The full InChI is InChI=1S/C23H35N5O.2ClH/c1-22-12-18-11-19(13-22)15-23(14-18,17-22)16-20(29)24-5-6-27-7-9-28(10-8-27)21-25-3-2-4-26-21;;/h2-4,18-19H,5-17H2,1H3,(H,24,29);2*1H/t18-,19+,22?,23?;;.
What are the key properties of 2-[(5S,7R)-3-methyl-1-adamantyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]acetamide;dihydrochloride?
2-[(5S,7R)-3-methyl-1-adamantyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]acetamide;dihydrochloride has a molecular weight of 470.49 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,7R)-3-methyl-1-adamantyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]acetamide;dihydrochloride is sourced from PubChem (CID 45265570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).