(E)-3-(1-adamantyl)-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]but-2-enamide

C23H32N4O — CID 97435294

IUPAC(E)-3-(1-adamantyl)-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]but-2-enamide
SMILESC/C(=C\C(=O)N[C@@H]1CCCN(c2ncccn2)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H32N4O/c1-16(23-12-17-9-18(13-23)11-19(10-17)14-23)8-21(28)26-20-4-2-7-27(15-20)22-24-5-3-6-25-22/h3,5-6,8,17-20H,2,4,7,9-15H2,1H3,(H,26,28)/b16-8+/t17?,18?,19?,20-,23?/m1/s1
InChIKeyQAZKXJHBTDCHDN-OGHXQHQOSA-N
MW380.54 g/mol
LogP3.72
Rot. Bonds4

About (E)-3-(1-adamantyl)-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]but-2-enamide

(E)-3-(1-adamantyl)-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]but-2-enamide (PubChem CID 97435294) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is (E)-3-(1-adamantyl)-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-adamantyl)-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]but-2-enamide
PubChem CID97435294
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC Name(E)-3-(1-adamantyl)-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]but-2-enamide
SMILESC/C(=C\C(=O)N[C@@H]1CCCN(c2ncccn2)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H32N4O/c1-16(23-12-17-9-18(13-23)11-19(10-17)14-23)8-21(28)26-20-4-2-7-27(15-20)22-24-5-3-6-25-22/h3,5-6,8,17-20H,2,4,7,9-15H2,1H3,(H,26,28)/b16-8+/t17?,18?,19?,20-,23?/m1/s1
InChIKeyQAZKXJHBTDCHDN-OGHXQHQOSA-N
XLogP3.72
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(1-adamantyl)-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]but-2-enamide with MolForge

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Related Compounds

2-(1-adamantyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]acetamide
CID 94100426
4-acetyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-1,4-diazepane-1-carboxamide
CID 94031653
(2R)-2-amino-N-(1-pyrimidin-2-ylpiperidin-3-yl)propanamide;dihydrochloride
CID 119857933
(2S)-2-amino-N-(1-pyrimidin-2-ylpiperidin-3-yl)butanamide
CID 79024327
2-amino-2-cyclopropyl-N-(1-pyrimidin-2-ylpiperidin-3-yl)propanamide
CID 60866816
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
CID 55575285
1-cyclobutyl-2-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)guanidine;hydroiodide
CID 119153839
3-methylsulfanyl-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]propanamide
CID 42463878
3-methylsulfanyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]propanamide
CID 42463875
3-amino-2-methyl-N-(1-pyrimidin-2-ylpiperidin-3-yl)butanamide;dihydrochloride
CID 120503187
2-ethoxy-N-(1-pyrimidin-2-ylpiperidin-3-yl)acetamide
CID 60793288
2-(5-acetylthiophen-3-yl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]acetamide
CID 125167855

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-adamantyl)-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]but-2-enamide?
The IUPAC name of (E)-3-(1-adamantyl)-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]but-2-enamide (CID 97435294) is (E)-3-(1-adamantyl)-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]but-2-enamide.
What is the SMILES notation for (E)-3-(1-adamantyl)-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]but-2-enamide?
The canonical SMILES for (E)-3-(1-adamantyl)-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]but-2-enamide is C/C(=C\C(=O)N[C@@H]1CCCN(c2ncccn2)C1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (E)-3-(1-adamantyl)-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]but-2-enamide?
The InChIKey is QAZKXJHBTDCHDN-OGHXQHQOSA-N. The full InChI is InChI=1S/C23H32N4O/c1-16(23-12-17-9-18(13-23)11-19(10-17)14-23)8-21(28)26-20-4-2-7-27(15-20)22-24-5-3-6-25-22/h3,5-6,8,17-20H,2,4,7,9-15H2,1H3,(H,26,28)/b16-8+/t17?,18?,19?,20-,23?/m1/s1.
What are the key properties of (E)-3-(1-adamantyl)-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]but-2-enamide?
(E)-3-(1-adamantyl)-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]but-2-enamide has a molecular weight of 380.54 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-adamantyl)-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]but-2-enamide is sourced from PubChem (CID 97435294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).