[(5S,7R)-3-chloro-1-adamantyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C19H25ClN4O — CID 7928741

IUPAC[(5S,7R)-3-chloro-1-adamantyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(N1CCN(c2ncccn2)CC1)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C19H25ClN4O/c20-19-11-14-8-15(12-19)10-18(9-14,13-19)16(25)23-4-6-24(7-5-23)17-21-2-1-3-22-17/h1-3,14-15H,4-13H2/t14-,15+,18?,19?
InChIKeyJFNCGUVPWWPKFT-MYMYQCDVSA-N
MW360.89 g/mol
LogP2.70
Rot. Bonds2

About [(5S,7R)-3-chloro-1-adamantyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[(5S,7R)-3-chloro-1-adamantyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 7928741) has the molecular formula C19H25ClN4O and a molecular weight of 360.89 g/mol. Its IUPAC name is [(5S,7R)-3-chloro-1-adamantyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(5S,7R)-3-chloro-1-adamantyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID7928741
Molecular FormulaC19H25ClN4O
Molecular Weight360.89 g/mol
Exact Mass360.17
IUPAC Name[(5S,7R)-3-chloro-1-adamantyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(N1CCN(c2ncccn2)CC1)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C19H25ClN4O/c20-19-11-14-8-15(12-19)10-18(9-14,13-19)16(25)23-4-6-24(7-5-23)17-21-2-1-3-22-17/h1-3,14-15H,4-13H2/t14-,15+,18?,19?
InChIKeyJFNCGUVPWWPKFT-MYMYQCDVSA-N
XLogP2.70
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azetidin-1-yl-[(5R,7R)-3-chloro-1-adamantyl]methanone
CID 98460118
[(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 41138717
(3-chloro-1-adamantyl)-morpholin-4-ylmethanone
CID 2836077
N-[(2S)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide
CID 9269218
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
CID 55575285
[(5R,7R)-3-chloro-1-adamantyl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 98298934
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 3412822
[(5R,7R)-3-chloro-1-adamantyl]-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone
CID 98443047
(1-aminocyclopentyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 60865819
2-cyclopentyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 78768063
N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]adamantane-1-carboxamide
CID 25285304
1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclobutane-1-carbonitrile
CID 78994794

Frequently Asked Questions

What is the IUPAC name of [(5S,7R)-3-chloro-1-adamantyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [(5S,7R)-3-chloro-1-adamantyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 7928741) is [(5S,7R)-3-chloro-1-adamantyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [(5S,7R)-3-chloro-1-adamantyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [(5S,7R)-3-chloro-1-adamantyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is O=C(N1CCN(c2ncccn2)CC1)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2.
What is the InChIKey of [(5S,7R)-3-chloro-1-adamantyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is JFNCGUVPWWPKFT-MYMYQCDVSA-N. The full InChI is InChI=1S/C19H25ClN4O/c20-19-11-14-8-15(12-19)10-18(9-14,13-19)16(25)23-4-6-24(7-5-23)17-21-2-1-3-22-17/h1-3,14-15H,4-13H2/t14-,15+,18?,19?.
What are the key properties of [(5S,7R)-3-chloro-1-adamantyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[(5S,7R)-3-chloro-1-adamantyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 360.89 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R)-3-chloro-1-adamantyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 7928741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).