(2S)-N-(1-adamantylcarbamoyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide

C22H32N6O2 — CID 29114565

IUPAC(2S)-N-(1-adamantylcarbamoyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
SMILESC[C@@H](C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H32N6O2/c1-15(27-5-7-28(8-6-27)20-23-3-2-4-24-20)19(29)25-21(30)26-22-12-16-9-17(13-22)11-18(10-16)14-22/h2-4,15-18H,5-14H2,1H3,(H2,25,26,29,30)/t15-,16?,17?,18?,22?/m0/s1
InChIKeyNZOPIJDPXKCWPL-BZSISCHUSA-N
MW412.54 g/mol
LogP1.78
Rot. Bonds4

About (2S)-N-(1-adamantylcarbamoyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide

(2S)-N-(1-adamantylcarbamoyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide (PubChem CID 29114565) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is (2S)-N-(1-adamantylcarbamoyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(1-adamantylcarbamoyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
PubChem CID29114565
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Name(2S)-N-(1-adamantylcarbamoyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
SMILESC[C@@H](C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H32N6O2/c1-15(27-5-7-28(8-6-27)20-23-3-2-4-24-20)19(29)25-21(30)26-22-12-16-9-17(13-22)11-18(10-16)14-22/h2-4,15-18H,5-14H2,1H3,(H2,25,26,29,30)/t15-,16?,17?,18?,22?/m0/s1
InChIKeyNZOPIJDPXKCWPL-BZSISCHUSA-N
XLogP1.78
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[4-[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]piperazin-1-yl]-N-cyclopropylpropanamide
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N-(cyclopentylcarbamoyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 17447432
1-[1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119908117
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(2R)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 27104700
N-(1-adamantylcarbamoyl)-2-[4-(3-phenylpropanoylamino)piperidin-1-yl]propanamide
CID 55852279
N-phenyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 18078446
N-(2-methylbutan-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-adamantylcarbamoyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
The IUPAC name of (2S)-N-(1-adamantylcarbamoyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide (CID 29114565) is (2S)-N-(1-adamantylcarbamoyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(1-adamantylcarbamoyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
The canonical SMILES for (2S)-N-(1-adamantylcarbamoyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide is C[C@@H](C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (2S)-N-(1-adamantylcarbamoyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
The InChIKey is NZOPIJDPXKCWPL-BZSISCHUSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-15(27-5-7-28(8-6-27)20-23-3-2-4-24-20)19(29)25-21(30)26-22-12-16-9-17(13-22)11-18(10-16)14-22/h2-4,15-18H,5-14H2,1H3,(H2,25,26,29,30)/t15-,16?,17?,18?,22?/m0/s1.
What are the key properties of (2S)-N-(1-adamantylcarbamoyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
(2S)-N-(1-adamantylcarbamoyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide has a molecular weight of 412.54 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-adamantylcarbamoyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide is sourced from PubChem (CID 29114565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).