N-(1-adamantyl)-N-(2-cyanoethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide

C23H32N6O — CID 8595242

IUPACN-(1-adamantyl)-N-(2-cyanoethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
SMILESN#CCCN(C(=O)CN1CCN(c2ncccn2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H32N6O/c24-3-1-6-29(23-14-18-11-19(15-23)13-20(12-18)16-23)21(30)17-27-7-9-28(10-8-27)22-25-4-2-5-26-22/h2,4-5,18-20H,1,6-17H2
InChIKeyZKYRYPQOKBZJGZ-UHFFFAOYSA-N
MW408.55 g/mol
LogP2.31
Rot. Bonds6

About N-(1-adamantyl)-N-(2-cyanoethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide

N-(1-adamantyl)-N-(2-cyanoethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide (PubChem CID 8595242) has the molecular formula C23H32N6O and a molecular weight of 408.55 g/mol. Its IUPAC name is N-(1-adamantyl)-N-(2-cyanoethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-N-(2-cyanoethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
PubChem CID8595242
Molecular FormulaC23H32N6O
Molecular Weight408.55 g/mol
Exact Mass408.26
IUPAC NameN-(1-adamantyl)-N-(2-cyanoethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
SMILESN#CCCN(C(=O)CN1CCN(c2ncccn2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H32N6O/c24-3-1-6-29(23-14-18-11-19(15-23)13-20(12-18)16-23)21(30)17-27-7-9-28(10-8-27)22-25-4-2-5-26-22/h2,4-5,18-20H,1,6-17H2
InChIKeyZKYRYPQOKBZJGZ-UHFFFAOYSA-N
XLogP2.31
TPSA76.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-cyanoethyl)-N-(2-methoxyphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8543225
2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl chloride
CID 39255813
N,N-bis(2-cyanoethyl)-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 51095520
N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8543197
N,N-diethyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide;oxalic acid
CID 651792
N-(2-cyanoethyl)-2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-N-methylacetamide
CID 47073306
N-(3-aminopropyl)-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 43253640
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 134700639
N-(2-cyanoethyl)-N-methyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 43214087
N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 169450436
N-cyclohexyl-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 78782354
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-N-(2-cyanoethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
The IUPAC name of N-(1-adamantyl)-N-(2-cyanoethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide (CID 8595242) is N-(1-adamantyl)-N-(2-cyanoethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-(1-adamantyl)-N-(2-cyanoethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
The canonical SMILES for N-(1-adamantyl)-N-(2-cyanoethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide is N#CCCN(C(=O)CN1CCN(c2ncccn2)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-N-(2-cyanoethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
The InChIKey is ZKYRYPQOKBZJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O/c24-3-1-6-29(23-14-18-11-19(15-23)13-20(12-18)16-23)21(30)17-27-7-9-28(10-8-27)22-25-4-2-5-26-22/h2,4-5,18-20H,1,6-17H2.
What are the key properties of N-(1-adamantyl)-N-(2-cyanoethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
N-(1-adamantyl)-N-(2-cyanoethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide has a molecular weight of 408.55 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-N-(2-cyanoethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide is sourced from PubChem (CID 8595242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).