1-[4-[7-(3-aminopropoxy)-6-cyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea

C26H21F2N5O3 — CID 70953718

IUPAC1-[4-[7-(3-aminopropoxy)-6-cyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea
SMILESN#Cc1cc2c(Oc3ccc(NC(=O)Nc4ccc(F)cc4)c(F)c3)ccnc2cc1OCCCN
InChIInChI=1S/C26H21F2N5O3/c27-17-2-4-18(5-3-17)32-26(34)33-22-7-6-19(13-21(22)28)36-24-8-10-31-23-14-25(35-11-1-9-29)16(15-30)12-20(23)24/h2-8,10,12-14H,1,9,11,29H2,(H2,32,33,34)
InChIKeyMFWAZTPHSOFCDF-UHFFFAOYSA-N
MW489.48 g/mol
LogP5.55
Rot. Bonds8

About 1-[4-[7-(3-aminopropoxy)-6-cyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea

1-[4-[7-(3-aminopropoxy)-6-cyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea (PubChem CID 70953718) has the molecular formula C26H21F2N5O3 and a molecular weight of 489.48 g/mol. Its IUPAC name is 1-[4-[7-(3-aminopropoxy)-6-cyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-[7-(3-aminopropoxy)-6-cyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea
PubChem CID70953718
Molecular FormulaC26H21F2N5O3
Molecular Weight489.48 g/mol
Exact Mass489.16
IUPAC Name1-[4-[7-(3-aminopropoxy)-6-cyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea
SMILESN#Cc1cc2c(Oc3ccc(NC(=O)Nc4ccc(F)cc4)c(F)c3)ccnc2cc1OCCCN
InChIInChI=1S/C26H21F2N5O3/c27-17-2-4-18(5-3-17)32-26(34)33-22-7-6-19(13-21(22)28)36-24-8-10-31-23-14-25(35-11-1-9-29)16(15-30)12-20(23)24/h2-8,10,12-14H,1,9,11,29H2,(H2,32,33,34)
InChIKeyMFWAZTPHSOFCDF-UHFFFAOYSA-N
XLogP5.55
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.48
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[6-cyano-7-[3-(methanesulfonamido)propoxy]quinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea
CID 22936572
sodium 1-[4-(6-cyano-7-hydroxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea
CID 135829377
1-[4-[6-cyano-7-[3-(diethylamino)propoxy]quinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea
CID 10166579
1-[4-(6-cyano-7-methoxyquinolin-4-yl)oxyphenyl]-3-(2,4-difluorophenyl)urea
CID 22936794
1-[4-(6-cyano-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea
CID 22936280
tert-butyl 4-[[6-cyano-4-[3-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenoxy]quinolin-7-yl]oxymethyl]piperidine-1-carboxylate
CID 67203610
1-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxy-2-fluorophenyl]-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)urea
CID 22936755
sodium 6-cyano-4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]quinolin-7-olate
CID 23711331
1-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-3-phenylurea
CID 22936365
1-[4-[6-cyano-7-(2-hydroperoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea
CID 89337862
1-[4-[6-cyano-7-[2-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)urea
CID 67204662
1-[4-[7-[3-(dimethylsulfamoyl)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea
CID 58931254

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(3-aminopropoxy)-6-cyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[4-[7-(3-aminopropoxy)-6-cyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea (CID 70953718) is 1-[4-[7-(3-aminopropoxy)-6-cyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[4-[7-(3-aminopropoxy)-6-cyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[4-[7-(3-aminopropoxy)-6-cyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea is N#Cc1cc2c(Oc3ccc(NC(=O)Nc4ccc(F)cc4)c(F)c3)ccnc2cc1OCCCN.
What is the InChIKey of 1-[4-[7-(3-aminopropoxy)-6-cyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea?
The InChIKey is MFWAZTPHSOFCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5O3/c27-17-2-4-18(5-3-17)32-26(34)33-22-7-6-19(13-21(22)28)36-24-8-10-31-23-14-25(35-11-1-9-29)16(15-30)12-20(23)24/h2-8,10,12-14H,1,9,11,29H2,(H2,32,33,34).
What are the key properties of 1-[4-[7-(3-aminopropoxy)-6-cyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea?
1-[4-[7-(3-aminopropoxy)-6-cyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea has a molecular weight of 489.48 g/mol, XLogP of 5.55, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(3-aminopropoxy)-6-cyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 70953718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).