[[amino-[1-(8-fluoroquinolin-4-yl)-2-methyl-6-(2-methyl-4-pyridinyl)benzimidazol-4-yl]methylidene]amino]methylideneazanium

C25H21FN7+ — CID 142311580

IUPAC[[amino-[1-(8-fluoroquinolin-4-yl)-2-methyl-6-(2-methyl-4-pyridinyl)benzimidazol-4-yl]methylidene]amino]methylideneazanium
SMILESCc1cc(-c2cc(/C(N)=N/C=[NH2+])c3nc(C)n(-c4ccnc5c(F)cccc45)c3c2)ccn1
InChIInChI=1S/C25H20FN7/c1-14-10-16(6-8-29-14)17-11-19(25(28)31-13-27)24-22(12-17)33(15(2)32-24)21-7-9-30-23-18(21)4-3-5-20(23)26/h3-13H,1-2H3,(H3,27,28,31)/p+1
InChIKeyZWGRLZMBGPPMCL-UHFFFAOYSA-O
MW438.49 g/mol
LogP2.88
Rot. Bonds4

About [[amino-[1-(8-fluoroquinolin-4-yl)-2-methyl-6-(2-methyl-4-pyridinyl)benzimidazol-4-yl]methylidene]amino]methylideneazanium

[[amino-[1-(8-fluoroquinolin-4-yl)-2-methyl-6-(2-methyl-4-pyridinyl)benzimidazol-4-yl]methylidene]amino]methylideneazanium (PubChem CID 142311580) has the molecular formula C25H21FN7+ and a molecular weight of 438.49 g/mol. Its IUPAC name is [[amino-[1-(8-fluoroquinolin-4-yl)-2-methyl-6-(2-methyl-4-pyridinyl)benzimidazol-4-yl]methylidene]amino]methylideneazanium.

Molecular Properties

Compound Name[[amino-[1-(8-fluoroquinolin-4-yl)-2-methyl-6-(2-methyl-4-pyridinyl)benzimidazol-4-yl]methylidene]amino]methylideneazanium
PubChem CID142311580
Molecular FormulaC25H21FN7+
Molecular Weight438.49 g/mol
Exact Mass438.18
IUPAC Name[[amino-[1-(8-fluoroquinolin-4-yl)-2-methyl-6-(2-methyl-4-pyridinyl)benzimidazol-4-yl]methylidene]amino]methylideneazanium
SMILESCc1cc(-c2cc(/C(N)=N/C=[NH2+])c3nc(C)n(-c4ccnc5c(F)cccc45)c3c2)ccn1
InChIInChI=1S/C25H20FN7/c1-14-10-16(6-8-29-14)17-11-19(25(28)31-13-27)24-22(12-17)33(15(2)32-24)21-7-9-30-23-18(21)4-3-5-20(23)26/h3-13H,1-2H3,(H3,27,28,31)/p+1
InChIKeyZWGRLZMBGPPMCL-UHFFFAOYSA-O
XLogP2.88
TPSA107.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[[amino-[1-(8-chloroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]methylidene]amino]methylideneazanium
CID 142311530
N-(1-aminoethylidene)-1-(5,8-difluoroquinolin-4-yl)-2-methyl-6-(2-methyl-4-pyridinyl)benzimidazole-4-carboximidamide
CID 142311656
1-(5,8-difluoroquinolin-4-yl)-6-(2-fluoro-6-methyl-4-pyridinyl)-2-methylbenzimidazole-4-carboxamide
CID 134362588
[4-[7-carbamoyl-3-(5-fluoroquinolin-4-yl)-2-methylbenzimidazol-5-yl]-2-pyridinyl]carbamic acid
CID 134362546
6-(2-cyano-4-pyridinyl)-1-(5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylic acid
CID 134362617
ethyl 6-(2-chloro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate
CID 134362539
1-[6-[2-(difluoromethyl)-4-pyridinyl]-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazol-4-yl]ethanone
CID 163595032
6-(2-amino-3-fluoro-4-pyridinyl)-1-(5,7-difluoroquinolin-4-yl)-N'-methanimidoyl-2-methylbenzimidazole-4-carboximidamide
CID 142311592
1-(5-fluoroquinolin-4-yl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]benzimidazole-4-carboxylic acid
CID 134362628
1-(8-cyanoquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboxamide
CID 134361822
2-ethyl-1-(8-fluoroquinolin-4-yl)-6-morpholin-4-ylbenzimidazole-4-carboxylic acid
CID 134362182
1-(7-fluoroquinolin-4-yl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]benzimidazole-4-carboxylic acid
CID 134362697

Frequently Asked Questions

What is the IUPAC name of [[amino-[1-(8-fluoroquinolin-4-yl)-2-methyl-6-(2-methyl-4-pyridinyl)benzimidazol-4-yl]methylidene]amino]methylideneazanium?
The IUPAC name of [[amino-[1-(8-fluoroquinolin-4-yl)-2-methyl-6-(2-methyl-4-pyridinyl)benzimidazol-4-yl]methylidene]amino]methylideneazanium (CID 142311580) is [[amino-[1-(8-fluoroquinolin-4-yl)-2-methyl-6-(2-methyl-4-pyridinyl)benzimidazol-4-yl]methylidene]amino]methylideneazanium.
What is the SMILES notation for [[amino-[1-(8-fluoroquinolin-4-yl)-2-methyl-6-(2-methyl-4-pyridinyl)benzimidazol-4-yl]methylidene]amino]methylideneazanium?
The canonical SMILES for [[amino-[1-(8-fluoroquinolin-4-yl)-2-methyl-6-(2-methyl-4-pyridinyl)benzimidazol-4-yl]methylidene]amino]methylideneazanium is Cc1cc(-c2cc(/C(N)=N/C=[NH2+])c3nc(C)n(-c4ccnc5c(F)cccc45)c3c2)ccn1.
What is the InChIKey of [[amino-[1-(8-fluoroquinolin-4-yl)-2-methyl-6-(2-methyl-4-pyridinyl)benzimidazol-4-yl]methylidene]amino]methylideneazanium?
The InChIKey is ZWGRLZMBGPPMCL-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H20FN7/c1-14-10-16(6-8-29-14)17-11-19(25(28)31-13-27)24-22(12-17)33(15(2)32-24)21-7-9-30-23-18(21)4-3-5-20(23)26/h3-13H,1-2H3,(H3,27,28,31)/p+1.
What are the key properties of [[amino-[1-(8-fluoroquinolin-4-yl)-2-methyl-6-(2-methyl-4-pyridinyl)benzimidazol-4-yl]methylidene]amino]methylideneazanium?
[[amino-[1-(8-fluoroquinolin-4-yl)-2-methyl-6-(2-methyl-4-pyridinyl)benzimidazol-4-yl]methylidene]amino]methylideneazanium has a molecular weight of 438.49 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[1-(8-fluoroquinolin-4-yl)-2-methyl-6-(2-methyl-4-pyridinyl)benzimidazol-4-yl]methylidene]amino]methylideneazanium is sourced from PubChem (CID 142311580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).