[4-(1-aminocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-[2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazol-5-yl]methanone

C26H33FN6O2 — CID 137158332

IUPAC[4-(1-aminocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-[2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazol-5-yl]methanone
SMILES[H]/N=C(/C=C(\c1ncc(C(=O)N2CCN(C(=O)C3(N)CCC3)C(C)C2)[nH]1)C(C)C)c1ccc(F)cc1
InChIInChI=1S/C26H33FN6O2/c1-16(2)20(13-21(28)18-5-7-19(27)8-6-18)23-30-14-22(31-23)24(34)32-11-12-33(17(3)15-32)25(35)26(29)9-4-10-26/h5-8,13-14,16-17,28H,4,9-12,15,29H2,1-3H3,(H,30,31)/b20-13-,28-21-
InChIKeyDQYYYRRIVMZUOZ-WCNQSHRHSA-N
MW480.59 g/mol
LogP3.21
Rot. Bonds6

About [4-(1-aminocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-[2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazol-5-yl]methanone

[4-(1-aminocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-[2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazol-5-yl]methanone (PubChem CID 137158332) has the molecular formula C26H33FN6O2 and a molecular weight of 480.59 g/mol. Its IUPAC name is [4-(1-aminocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-[2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazol-5-yl]methanone.

Molecular Properties

Compound Name[4-(1-aminocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-[2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazol-5-yl]methanone
PubChem CID137158332
Molecular FormulaC26H33FN6O2
Molecular Weight480.59 g/mol
Exact Mass480.26
IUPAC Name[4-(1-aminocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-[2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazol-5-yl]methanone
SMILES[H]/N=C(/C=C(\c1ncc(C(=O)N2CCN(C(=O)C3(N)CCC3)C(C)C2)[nH]1)C(C)C)c1ccc(F)cc1
InChIInChI=1S/C26H33FN6O2/c1-16(2)20(13-21(28)18-5-7-19(27)8-6-18)23-30-14-22(31-23)24(34)32-11-12-33(17(3)15-32)25(35)26(29)9-4-10-26/h5-8,13-14,16-17,28H,4,9-12,15,29H2,1-3H3,(H,30,31)/b20-13-,28-21-
InChIKeyDQYYYRRIVMZUOZ-WCNQSHRHSA-N
XLogP3.21
TPSA119.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(1-aminocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-[2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazol-5-yl]methanone with MolForge

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Related Compounds

8-[2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 137085484
3-cyclobutyl-1-(4-methylpiperazin-1-yl)propan-1-one;2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazole-5-carbaldehyde
CID 144817762
tert-butyl 3-oxo-7-[2-[(E)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-iminobut-2-en-2-yl]-1H-imidazole-5-carbonyl]-5,6,8,8a-tetrahydro-2H-imidazo[1,2-a]pyrazine-1-carboxylate
CID 137118073
7-[2-[(Z)-1-cyclopropyl-3-(4-fluorophenyl)-3-iminoprop-1-enyl]-1H-imidazole-5-carbonyl]-2-(2,2-dimethylpropyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one
CID 137035437
[(Z)-1-(4-fluorophenyl)-3-[5-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1H-imidazol-2-yl]but-2-enylidene]azanium
CID 144817359
2-[(Z)-1-(4-fluorophenyl)-1-imino-4,4-dimethylpent-2-en-3-yl]-1H-imidazole-5-carbaldehyde;(2-methyl-1H-imidazol-5-yl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 144817294
[(Z)-3-[5-[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1H-imidazol-2-yl]-1-(4-fluorophenyl)-4-methylpent-2-enylidene]azanium
CID 144817771
2-[(Z)-1-(4-fluorophenyl)-1-imino-4,4-dimethylpent-2-en-3-yl]-1H-imidazole-5-carbaldehyde;3-hydroxy-3-methyl-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one
CID 144817660
[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 119281941
[(E)-4,4,4-trifluoro-1-(4-fluorophenyl)-3-[5-[4-(1-hydroxycyclobutanecarbonyl)-2,2-dimethylpiperazine-1-carbonyl]-1H-imidazol-2-yl]but-2-enylidene]azanium
CID 144817309
(2S)-4-(4-fluorobenzoyl)-1-propan-2-ylpiperazine-2-carboxamide
CID 125016909
N-(cyclopropanecarbonyl)-5-[(Z)-4-imino-5-methylhex-2-en-2-yl]-1H-imidazole-2-carboxamide
CID 145397815

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-[2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazol-5-yl]methanone?
The IUPAC name of [4-(1-aminocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-[2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazol-5-yl]methanone (CID 137158332) is [4-(1-aminocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-[2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazol-5-yl]methanone.
What is the SMILES notation for [4-(1-aminocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-[2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazol-5-yl]methanone?
The canonical SMILES for [4-(1-aminocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-[2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazol-5-yl]methanone is [H]/N=C(/C=C(\c1ncc(C(=O)N2CCN(C(=O)C3(N)CCC3)C(C)C2)[nH]1)C(C)C)c1ccc(F)cc1.
What is the InChIKey of [4-(1-aminocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-[2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazol-5-yl]methanone?
The InChIKey is DQYYYRRIVMZUOZ-WCNQSHRHSA-N. The full InChI is InChI=1S/C26H33FN6O2/c1-16(2)20(13-21(28)18-5-7-19(27)8-6-18)23-30-14-22(31-23)24(34)32-11-12-33(17(3)15-32)25(35)26(29)9-4-10-26/h5-8,13-14,16-17,28H,4,9-12,15,29H2,1-3H3,(H,30,31)/b20-13-,28-21-.
What are the key properties of [4-(1-aminocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-[2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazol-5-yl]methanone?
[4-(1-aminocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-[2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazol-5-yl]methanone has a molecular weight of 480.59 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-[2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazol-5-yl]methanone is sourced from PubChem (CID 137158332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).