N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide

C22H33N5O — CID 8543197

IUPACN-[(1S)-1-(1-adamantyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
SMILESC[C@H](NC(=O)CN1CCN(c2ncccn2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H33N5O/c1-16(22-12-17-9-18(13-22)11-19(10-17)14-22)25-20(28)15-26-5-7-27(8-6-26)21-23-3-2-4-24-21/h2-4,16-19H,5-15H2,1H3,(H,25,28)/t16-,17?,18?,19?,22?/m0/s1
InChIKeyZVVZWZLBKOTKKQ-RMJOCGACSA-N
MW383.54 g/mol
LogP2.32
Rot. Bonds5

About N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide

N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide (PubChem CID 8543197) has the molecular formula C22H33N5O and a molecular weight of 383.54 g/mol. Its IUPAC name is N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-adamantyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
PubChem CID8543197
Molecular FormulaC22H33N5O
Molecular Weight383.54 g/mol
Exact Mass383.27
IUPAC NameN-[(1S)-1-(1-adamantyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
SMILESC[C@H](NC(=O)CN1CCN(c2ncccn2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H33N5O/c1-16(22-12-17-9-18(13-22)11-19(10-17)14-22)25-20(28)15-26-5-7-27(8-6-26)21-23-3-2-4-24-21/h2-4,16-19H,5-15H2,1H3,(H,25,28)/t16-,17?,18?,19?,22?/m0/s1
InChIKeyZVVZWZLBKOTKKQ-RMJOCGACSA-N
XLogP2.32
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
The IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide (CID 8543197) is N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide is C[C@H](NC(=O)CN1CCN(c2ncccn2)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
The InChIKey is ZVVZWZLBKOTKKQ-RMJOCGACSA-N. The full InChI is InChI=1S/C22H33N5O/c1-16(22-12-17-9-18(13-22)11-19(10-17)14-22)25-20(28)15-26-5-7-27(8-6-26)21-23-3-2-4-24-21/h2-4,16-19H,5-15H2,1H3,(H,25,28)/t16-,17?,18?,19?,22?/m0/s1.
What are the key properties of N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide has a molecular weight of 383.54 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide is sourced from PubChem (CID 8543197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).