cyclohexyl-[4-[5-[2-fluoro-3-(2-iminoethyl)phenyl]pyrimidin-2-yl]oxypiperidin-1-yl]methanone

C24H29FN4O2 — CID 121297203

IUPACcyclohexyl-[4-[5-[2-fluoro-3-(2-iminoethyl)phenyl]pyrimidin-2-yl]oxypiperidin-1-yl]methanone
SMILES[H]/N=C/Cc1cccc(-c2cnc(OC3CCN(C(=O)C4CCCCC4)CC3)nc2)c1F
InChIInChI=1S/C24H29FN4O2/c25-22-17(9-12-26)7-4-8-21(22)19-15-27-24(28-16-19)31-20-10-13-29(14-11-20)23(30)18-5-2-1-3-6-18/h4,7-8,12,15-16,18,20,26H,1-3,5-6,9-11,13-14H2/b26-12+
InChIKeySMOKAKGUVZOHKP-RPPGKUMJSA-N
MW424.52 g/mol
LogP4.42
Rot. Bonds6

About cyclohexyl-[4-[5-[2-fluoro-3-(2-iminoethyl)phenyl]pyrimidin-2-yl]oxypiperidin-1-yl]methanone

cyclohexyl-[4-[5-[2-fluoro-3-(2-iminoethyl)phenyl]pyrimidin-2-yl]oxypiperidin-1-yl]methanone (PubChem CID 121297203) has the molecular formula C24H29FN4O2 and a molecular weight of 424.52 g/mol. Its IUPAC name is cyclohexyl-[4-[5-[2-fluoro-3-(2-iminoethyl)phenyl]pyrimidin-2-yl]oxypiperidin-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[4-[5-[2-fluoro-3-(2-iminoethyl)phenyl]pyrimidin-2-yl]oxypiperidin-1-yl]methanone
PubChem CID121297203
Molecular FormulaC24H29FN4O2
Molecular Weight424.52 g/mol
Exact Mass424.23
IUPAC Namecyclohexyl-[4-[5-[2-fluoro-3-(2-iminoethyl)phenyl]pyrimidin-2-yl]oxypiperidin-1-yl]methanone
SMILES[H]/N=C/Cc1cccc(-c2cnc(OC3CCN(C(=O)C4CCCCC4)CC3)nc2)c1F
InChIInChI=1S/C24H29FN4O2/c25-22-17(9-12-26)7-4-8-21(22)19-15-27-24(28-16-19)31-20-10-13-29(14-11-20)23(30)18-5-2-1-3-6-18/h4,7-8,12,15-16,18,20,26H,1-3,5-6,9-11,13-14H2/b26-12+
InChIKeySMOKAKGUVZOHKP-RPPGKUMJSA-N
XLogP4.42
TPSA79.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[3-[2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 161448546
[3-[2-(1-benzoylpiperidin-4-yl)oxypyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;hydrochloride
CID 159308077
cyclobutyl-[(3R)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]methanone
CID 129491136
2-cyclohexyl-1-[4-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]ethanone
CID 139022938
1-[4-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-2-phenylethanone
CID 139023328
methyl 4-[[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 158739868
[3-[2-[(1-acetylpyrrolidin-3-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 147482518
(3-fluoro-2-pyridinyl)-[4-(5-pyridin-4-ylpyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 154583874
(1-methylpiperidin-3-yl)-(4-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 71799141
cyclobutyl-[4-[(6-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone
CID 72717362
cyclohexyl-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90617385
cyclopropyl-(3-pyrimidin-2-yloxypyrrolidin-1-yl)methanone
CID 122243258

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[4-[5-[2-fluoro-3-(2-iminoethyl)phenyl]pyrimidin-2-yl]oxypiperidin-1-yl]methanone?
The IUPAC name of cyclohexyl-[4-[5-[2-fluoro-3-(2-iminoethyl)phenyl]pyrimidin-2-yl]oxypiperidin-1-yl]methanone (CID 121297203) is cyclohexyl-[4-[5-[2-fluoro-3-(2-iminoethyl)phenyl]pyrimidin-2-yl]oxypiperidin-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[4-[5-[2-fluoro-3-(2-iminoethyl)phenyl]pyrimidin-2-yl]oxypiperidin-1-yl]methanone?
The canonical SMILES for cyclohexyl-[4-[5-[2-fluoro-3-(2-iminoethyl)phenyl]pyrimidin-2-yl]oxypiperidin-1-yl]methanone is [H]/N=C/Cc1cccc(-c2cnc(OC3CCN(C(=O)C4CCCCC4)CC3)nc2)c1F.
What is the InChIKey of cyclohexyl-[4-[5-[2-fluoro-3-(2-iminoethyl)phenyl]pyrimidin-2-yl]oxypiperidin-1-yl]methanone?
The InChIKey is SMOKAKGUVZOHKP-RPPGKUMJSA-N. The full InChI is InChI=1S/C24H29FN4O2/c25-22-17(9-12-26)7-4-8-21(22)19-15-27-24(28-16-19)31-20-10-13-29(14-11-20)23(30)18-5-2-1-3-6-18/h4,7-8,12,15-16,18,20,26H,1-3,5-6,9-11,13-14H2/b26-12+.
What are the key properties of cyclohexyl-[4-[5-[2-fluoro-3-(2-iminoethyl)phenyl]pyrimidin-2-yl]oxypiperidin-1-yl]methanone?
cyclohexyl-[4-[5-[2-fluoro-3-(2-iminoethyl)phenyl]pyrimidin-2-yl]oxypiperidin-1-yl]methanone has a molecular weight of 424.52 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[4-[5-[2-fluoro-3-(2-iminoethyl)phenyl]pyrimidin-2-yl]oxypiperidin-1-yl]methanone is sourced from PubChem (CID 121297203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).