1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(2,4-difluorophenyl)urea

C22H21F2N5O — CID 43815089

IUPAC1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(2,4-difluorophenyl)urea
SMILESCc1cc(C)c2cc(C#N)c(NCCCNC(=O)Nc3ccc(F)cc3F)nc2c1
InChIInChI=1S/C22H21F2N5O/c1-13-8-14(2)17-10-15(12-25)21(28-20(17)9-13)26-6-3-7-27-22(30)29-19-5-4-16(23)11-18(19)24/h4-5,8-11H,3,6-7H2,1-2H3,(H,26,28)(H2,27,29,30)
InChIKeyXBAPAXFQAGHXIG-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.63
Rot. Bonds6

About 1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(2,4-difluorophenyl)urea

1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(2,4-difluorophenyl)urea (PubChem CID 43815089) has the molecular formula C22H21F2N5O and a molecular weight of 409.44 g/mol. Its IUPAC name is 1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(2,4-difluorophenyl)urea
PubChem CID43815089
Molecular FormulaC22H21F2N5O
Molecular Weight409.44 g/mol
Exact Mass409.17
IUPAC Name1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(2,4-difluorophenyl)urea
SMILESCc1cc(C)c2cc(C#N)c(NCCCNC(=O)Nc3ccc(F)cc3F)nc2c1
InChIInChI=1S/C22H21F2N5O/c1-13-8-14(2)17-10-15(12-25)21(28-20(17)9-13)26-6-3-7-27-22(30)29-19-5-4-16(23)11-18(19)24/h4-5,8-11H,3,6-7H2,1-2H3,(H,26,28)(H2,27,29,30)
InChIKeyXBAPAXFQAGHXIG-UHFFFAOYSA-N
XLogP4.63
TPSA89.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(2,4-difluorophenyl)urea with MolForge

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Related Compounds

N-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide
CID 3221738
5,7-dimethyl-2-[(4-oxo-4-phenylbutyl)amino]quinoline-3-carbonitrile
CID 159003973
1-[3-[(3-cyano-7-methylquinolin-2-yl)amino]propyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 43815057
N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]propanamide
CID 3221711
1-(2-chlorophenyl)-3-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]urea
CID 43815044
1-(3-cyanopropyl)-3-(2,4-difluorophenyl)urea
CID 62667576
1-(2-cyano-4-fluorophenyl)-3-(2,4-difluorophenyl)urea
CID 115279853
1-(2-cyanoethyl)-3-(2,4-difluorophenyl)urea
CID 60676650
1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 3221635
(2R)-N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]oxolane-2-carboxamide
CID 7434796
5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686878
1-(2,4-difluorophenyl)-3-[2-[(2,4,6-trimethylphenyl)methylsulfanyl]ethyl]urea
CID 2741951

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(2,4-difluorophenyl)urea (CID 43815089) is 1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(2,4-difluorophenyl)urea is Cc1cc(C)c2cc(C#N)c(NCCCNC(=O)Nc3ccc(F)cc3F)nc2c1.
What is the InChIKey of 1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(2,4-difluorophenyl)urea?
The InChIKey is XBAPAXFQAGHXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O/c1-13-8-14(2)17-10-15(12-25)21(28-20(17)9-13)26-6-3-7-27-22(30)29-19-5-4-16(23)11-18(19)24/h4-5,8-11H,3,6-7H2,1-2H3,(H,26,28)(H2,27,29,30).
What are the key properties of 1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(2,4-difluorophenyl)urea?
1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(2,4-difluorophenyl)urea has a molecular weight of 409.44 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 43815089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).