(Z)-1-[4-(4-fluorophenyl)-2-[(Z)-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]-1H-imidazol-5-yl]-3-(5-methyl-1H-imidazol-2-yl)prop-2-en-1-imine

C24H27FN8 — CID 144654297

IUPAC(Z)-1-[4-(4-fluorophenyl)-2-[(Z)-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]-1H-imidazol-5-yl]-3-(5-methyl-1H-imidazol-2-yl)prop-2-en-1-imine
SMILES[H]/N=C(/C=C\c1ncc(C)[nH]1)c1[nH]c(/C=C\C(=N\[H])N2CCN(C)CC2)nc1-c1ccc(F)cc1
InChIInChI=1S/C24H27FN8/c1-16-15-28-21(29-16)9-7-19(26)24-23(17-3-5-18(25)6-4-17)30-22(31-24)10-8-20(27)33-13-11-32(2)12-14-33/h3-10,15,26-27H,11-14H2,1-2H3,(H,28,29)(H,30,31)/b9-7-,10-8-,26-19-,27-20-
InChIKeyXUNCHRGBDQDMCS-BJHWYBCASA-N
MW446.53 g/mol
LogP3.57
Rot. Bonds6

About (Z)-1-[4-(4-fluorophenyl)-2-[(Z)-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]-1H-imidazol-5-yl]-3-(5-methyl-1H-imidazol-2-yl)prop-2-en-1-imine

(Z)-1-[4-(4-fluorophenyl)-2-[(Z)-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]-1H-imidazol-5-yl]-3-(5-methyl-1H-imidazol-2-yl)prop-2-en-1-imine (PubChem CID 144654297) has the molecular formula C24H27FN8 and a molecular weight of 446.53 g/mol. Its IUPAC name is (Z)-1-[4-(4-fluorophenyl)-2-[(Z)-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]-1H-imidazol-5-yl]-3-(5-methyl-1H-imidazol-2-yl)prop-2-en-1-imine.

Molecular Properties

Compound Name(Z)-1-[4-(4-fluorophenyl)-2-[(Z)-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]-1H-imidazol-5-yl]-3-(5-methyl-1H-imidazol-2-yl)prop-2-en-1-imine
PubChem CID144654297
Molecular FormulaC24H27FN8
Molecular Weight446.53 g/mol
Exact Mass446.23
IUPAC Name(Z)-1-[4-(4-fluorophenyl)-2-[(Z)-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]-1H-imidazol-5-yl]-3-(5-methyl-1H-imidazol-2-yl)prop-2-en-1-imine
SMILES[H]/N=C(/C=C\c1ncc(C)[nH]1)c1[nH]c(/C=C\C(=N\[H])N2CCN(C)CC2)nc1-c1ccc(F)cc1
InChIInChI=1S/C24H27FN8/c1-16-15-28-21(29-16)9-7-19(26)24-23(17-3-5-18(25)6-4-17)30-22(31-24)10-8-20(27)33-13-11-32(2)12-14-33/h3-10,15,26-27H,11-14H2,1-2H3,(H,28,29)(H,30,31)/b9-7-,10-8-,26-19-,27-20-
InChIKeyXUNCHRGBDQDMCS-BJHWYBCASA-N
XLogP3.57
TPSA111.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-3-[5-(4-fluoro-3-methylphenyl)-3-methylimidazol-4-yl]-3-iminoprop-1-enyl]-1H-imidazole-5-carbonitrile
CID 145148933
2-[(Z)-3-[3-(1-cyclopropyl-2-methoxyethyl)-5-(4-fluorophenyl)imidazol-4-yl]-3-iminoprop-1-enyl]-1H-imidazole-5-carbonitrile
CID 145148940
3-[2-[(Z)-3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-1,1-dimethylurea
CID 136628554
1-[6-(4-fluorophenyl)-5-methyl-2-pyridinyl]-4-methylpiperazine
CID 174611706
6-[2-[(Z)-3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]pyridin-2-amine
CID 136601080
1-[4-[4-[2-[(Z)-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 153331068
3-[2-[3-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]benzonitrile
CID 137037612
(Z)-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine
CID 135998230
2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]benzonitrile
CID 135998212
(4-methylpiperazin-1-yl)-(6-methyl-2-pyridinyl)methanimine
CID 63555290
N-(2-chloroethyl)-4-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-imidazole-5-carboxamide
CID 24852338
5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]benzonitrile
CID 135998225

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-(4-fluorophenyl)-2-[(Z)-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]-1H-imidazol-5-yl]-3-(5-methyl-1H-imidazol-2-yl)prop-2-en-1-imine?
The IUPAC name of (Z)-1-[4-(4-fluorophenyl)-2-[(Z)-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]-1H-imidazol-5-yl]-3-(5-methyl-1H-imidazol-2-yl)prop-2-en-1-imine (CID 144654297) is (Z)-1-[4-(4-fluorophenyl)-2-[(Z)-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]-1H-imidazol-5-yl]-3-(5-methyl-1H-imidazol-2-yl)prop-2-en-1-imine.
What is the SMILES notation for (Z)-1-[4-(4-fluorophenyl)-2-[(Z)-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]-1H-imidazol-5-yl]-3-(5-methyl-1H-imidazol-2-yl)prop-2-en-1-imine?
The canonical SMILES for (Z)-1-[4-(4-fluorophenyl)-2-[(Z)-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]-1H-imidazol-5-yl]-3-(5-methyl-1H-imidazol-2-yl)prop-2-en-1-imine is [H]/N=C(/C=C\c1ncc(C)[nH]1)c1[nH]c(/C=C\C(=N\[H])N2CCN(C)CC2)nc1-c1ccc(F)cc1.
What is the InChIKey of (Z)-1-[4-(4-fluorophenyl)-2-[(Z)-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]-1H-imidazol-5-yl]-3-(5-methyl-1H-imidazol-2-yl)prop-2-en-1-imine?
The InChIKey is XUNCHRGBDQDMCS-BJHWYBCASA-N. The full InChI is InChI=1S/C24H27FN8/c1-16-15-28-21(29-16)9-7-19(26)24-23(17-3-5-18(25)6-4-17)30-22(31-24)10-8-20(27)33-13-11-32(2)12-14-33/h3-10,15,26-27H,11-14H2,1-2H3,(H,28,29)(H,30,31)/b9-7-,10-8-,26-19-,27-20-.
What are the key properties of (Z)-1-[4-(4-fluorophenyl)-2-[(Z)-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]-1H-imidazol-5-yl]-3-(5-methyl-1H-imidazol-2-yl)prop-2-en-1-imine?
(Z)-1-[4-(4-fluorophenyl)-2-[(Z)-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]-1H-imidazol-5-yl]-3-(5-methyl-1H-imidazol-2-yl)prop-2-en-1-imine has a molecular weight of 446.53 g/mol, XLogP of 3.57, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-(4-fluorophenyl)-2-[(Z)-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]-1H-imidazol-5-yl]-3-(5-methyl-1H-imidazol-2-yl)prop-2-en-1-imine is sourced from PubChem (CID 144654297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).