(Z)-3-amino-2-cyano-3-[2-(2-fluorophenyl)-4-methoxyquinolin-7-yl]-N'-(3-hydroxy-3-methylcyclobutyl)prop-2-enimidamide

C25H24FN5O2 — CID 169130634

IUPAC(Z)-3-amino-2-cyano-3-[2-(2-fluorophenyl)-4-methoxyquinolin-7-yl]-N'-(3-hydroxy-3-methylcyclobutyl)prop-2-enimidamide
SMILESCOc1cc(-c2ccccc2F)nc2cc(/C(N)=C(C#N)/C(N)=N/C3CC(C)(O)C3)ccc12
InChIInChI=1S/C25H24FN5O2/c1-25(32)11-15(12-25)30-24(29)18(13-27)23(28)14-7-8-17-20(9-14)31-21(10-22(17)33-2)16-5-3-4-6-19(16)26/h3-10,15,32H,11-12,28H2,1-2H3,(H2,29,30)/b23-18-
InChIKeyGKCSLBKNKZXWIZ-NKFKGCMQSA-N
MW445.50 g/mol
LogP3.51
Rot. Bonds5

About (Z)-3-amino-2-cyano-3-[2-(2-fluorophenyl)-4-methoxyquinolin-7-yl]-N'-(3-hydroxy-3-methylcyclobutyl)prop-2-enimidamide

(Z)-3-amino-2-cyano-3-[2-(2-fluorophenyl)-4-methoxyquinolin-7-yl]-N'-(3-hydroxy-3-methylcyclobutyl)prop-2-enimidamide (PubChem CID 169130634) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is (Z)-3-amino-2-cyano-3-[2-(2-fluorophenyl)-4-methoxyquinolin-7-yl]-N'-(3-hydroxy-3-methylcyclobutyl)prop-2-enimidamide.

Molecular Properties

Compound Name(Z)-3-amino-2-cyano-3-[2-(2-fluorophenyl)-4-methoxyquinolin-7-yl]-N'-(3-hydroxy-3-methylcyclobutyl)prop-2-enimidamide
PubChem CID169130634
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name(Z)-3-amino-2-cyano-3-[2-(2-fluorophenyl)-4-methoxyquinolin-7-yl]-N'-(3-hydroxy-3-methylcyclobutyl)prop-2-enimidamide
SMILESCOc1cc(-c2ccccc2F)nc2cc(/C(N)=C(C#N)/C(N)=N/C3CC(C)(O)C3)ccc12
InChIInChI=1S/C25H24FN5O2/c1-25(32)11-15(12-25)30-24(29)18(13-27)23(28)14-7-8-17-20(9-14)31-21(10-22(17)33-2)16-5-3-4-6-19(16)26/h3-10,15,32H,11-12,28H2,1-2H3,(H2,29,30)/b23-18-
InChIKeyGKCSLBKNKZXWIZ-NKFKGCMQSA-N
XLogP3.51
TPSA130.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-Methoxyquinolin-2-yl)phenyl]methanol
CID 46933322
2-(2-Fluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-7-(trifluoromethyl)quinoline
CID 10384088
[2-(4-Fluorophenyl)-4-[(2-methylpropan-2-yl)oxy]quinolin-7-yl]methanol
CID 58212628
[2-(3-Fluorophenyl)-4-[(2-methylpropan-2-yl)oxy]quinolin-7-yl]methanol
CID 58212646
2-(3-Ethyl-2-methoxyquinolin-7-yl)-3-(2-fluoro-5-methoxyphenyl)-2-methylpropanenitrile
CID 59393248
1-(6-Fluoro-4-methoxy-3-phenylquinolin-2-yl)ethanamine
CID 59634651
4-(4-Fluoro-6-methoxyquinolin-2-yl)benzonitrile
CID 66980065
2-[2-(2-Fluorophenyl)ethyl]-4-methoxyquinoline
CID 142134657
3-Fluoro-4-[[7-(methylaminomethyl)quinolin-2-yl]oxymethyl]benzonitrile
CID 156047951
4-Methoxy-2-[4-(trifluoromethyl)phenyl]quinoline-7-carbonitrile
CID 168082056
2-[[8-fluoro-2-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-4-methoxyquinolin-7-yl]-methoxymethylidene]propanedinitrile
CID 169130415
2-[(6-Fluoro-4-methoxy-2-phenylquinolin-7-yl)-methoxymethylidene]propanedinitrile
CID 169130430

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-cyano-3-[2-(2-fluorophenyl)-4-methoxyquinolin-7-yl]-N'-(3-hydroxy-3-methylcyclobutyl)prop-2-enimidamide?
The IUPAC name of (Z)-3-amino-2-cyano-3-[2-(2-fluorophenyl)-4-methoxyquinolin-7-yl]-N'-(3-hydroxy-3-methylcyclobutyl)prop-2-enimidamide (CID 169130634) is (Z)-3-amino-2-cyano-3-[2-(2-fluorophenyl)-4-methoxyquinolin-7-yl]-N'-(3-hydroxy-3-methylcyclobutyl)prop-2-enimidamide.
What is the SMILES notation for (Z)-3-amino-2-cyano-3-[2-(2-fluorophenyl)-4-methoxyquinolin-7-yl]-N'-(3-hydroxy-3-methylcyclobutyl)prop-2-enimidamide?
The canonical SMILES for (Z)-3-amino-2-cyano-3-[2-(2-fluorophenyl)-4-methoxyquinolin-7-yl]-N'-(3-hydroxy-3-methylcyclobutyl)prop-2-enimidamide is COc1cc(-c2ccccc2F)nc2cc(/C(N)=C(C#N)/C(N)=N/C3CC(C)(O)C3)ccc12.
What is the InChIKey of (Z)-3-amino-2-cyano-3-[2-(2-fluorophenyl)-4-methoxyquinolin-7-yl]-N'-(3-hydroxy-3-methylcyclobutyl)prop-2-enimidamide?
The InChIKey is GKCSLBKNKZXWIZ-NKFKGCMQSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-25(32)11-15(12-25)30-24(29)18(13-27)23(28)14-7-8-17-20(9-14)31-21(10-22(17)33-2)16-5-3-4-6-19(16)26/h3-10,15,32H,11-12,28H2,1-2H3,(H2,29,30)/b23-18-.
What are the key properties of (Z)-3-amino-2-cyano-3-[2-(2-fluorophenyl)-4-methoxyquinolin-7-yl]-N'-(3-hydroxy-3-methylcyclobutyl)prop-2-enimidamide?
(Z)-3-amino-2-cyano-3-[2-(2-fluorophenyl)-4-methoxyquinolin-7-yl]-N'-(3-hydroxy-3-methylcyclobutyl)prop-2-enimidamide has a molecular weight of 445.50 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-cyano-3-[2-(2-fluorophenyl)-4-methoxyquinolin-7-yl]-N'-(3-hydroxy-3-methylcyclobutyl)prop-2-enimidamide is sourced from PubChem (CID 169130634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).