2-[4-(2,4-difluoropyrimidin-5-yl)phenyl]-1-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]ethanone

C33H23F2N3O3 — CID 58263668

IUPAC2-[4-(2,4-difluoropyrimidin-5-yl)phenyl]-1-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]ethanone
SMILESCOc1cc2c(Oc3cccc4c(C(=O)Cc5ccc(-c6cnc(F)nc6F)cc5)cccc34)ccnc2cc1C
InChIInChI=1S/C33H23F2N3O3/c1-19-15-27-25(17-31(19)40-2)30(13-14-36-27)41-29-8-4-5-22-23(6-3-7-24(22)29)28(39)16-20-9-11-21(12-10-20)26-18-37-33(35)38-32(26)34/h3-15,17-18H,16H2,1-2H3
InChIKeyBZNIFRLFNVBMGL-UHFFFAOYSA-N
MW547.56 g/mol
LogP7.66
Rot. Bonds7

About 2-[4-(2,4-difluoropyrimidin-5-yl)phenyl]-1-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]ethanone

2-[4-(2,4-difluoropyrimidin-5-yl)phenyl]-1-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]ethanone (PubChem CID 58263668) has the molecular formula C33H23F2N3O3 and a molecular weight of 547.56 g/mol. Its IUPAC name is 2-[4-(2,4-difluoropyrimidin-5-yl)phenyl]-1-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(2,4-difluoropyrimidin-5-yl)phenyl]-1-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]ethanone
PubChem CID58263668
Molecular FormulaC33H23F2N3O3
Molecular Weight547.56 g/mol
Exact Mass547.17
IUPAC Name2-[4-(2,4-difluoropyrimidin-5-yl)phenyl]-1-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]ethanone
SMILESCOc1cc2c(Oc3cccc4c(C(=O)Cc5ccc(-c6cnc(F)nc6F)cc5)cccc34)ccnc2cc1C
InChIInChI=1S/C33H23F2N3O3/c1-19-15-27-25(17-31(19)40-2)30(13-14-36-27)41-29-8-4-5-22-23(6-3-7-24(22)29)28(39)16-20-9-11-21(12-10-20)26-18-37-33(35)38-32(26)34/h3-15,17-18H,16H2,1-2H3
InChIKeyBZNIFRLFNVBMGL-UHFFFAOYSA-N
XLogP7.66
TPSA74.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.56
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-(2,4-difluoropyrimidin-5-yl)phenyl]-1-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]ethanone with MolForge

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Related Compounds

Kinase inhibitor, 5
CID 71463554
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(4-(1-methylpiperidin-4-yloxy)phenyl)benzamide
CID 16086101
2-Amino-N-[4-Methoxy-3-(Trifluoromethyl)phenyl]-4-Methyl-3-[2-(Methylamino)quinazolin-6-Yl]benzamide
CID 86583042
1-[4-(2-Pyridin-3-ylquinazolin-4-yl)oxyphenyl]ethanone
CID 2549706
4-ethoxy-2-(4-fluorophenyl)-N-(3-pyrimidin-5-ylpropyl)quinoline-7-carboxamide
CID 122431573
12-[4-(4-Methylimidazol-1-yl)butoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
CID 168286475
12-[3-(4-Methylimidazol-1-yl)propoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
CID 168292130
IRE1|A kinase-IN-10
CID 102224986
3-Fluoro-N-{4-[(2-{[2-(1-methylpyrrolidin-2-yl)ethyl]amino}pyrimidin-4-yl)oxy]-1-naphthyl}-5-piperidin-1-ylbenzamide
CID 11570466
N-[3-[2-amino-8-(6-fluoropyridin-3-yl)-7-methoxyquinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 44467651
Ethyl 5-({3-(aminocarbonyl)-7-[2,4-bis(methyloxy)-5-pyrimidinyl]-4-quinolinyl}amino)-2'-fluoro-6'-(methyloxy)-3-biphenylcarboxylate
CID 57335690
1-[3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-3,4-dihydro-2H-chromen-6-yl]pentan-1-one
CID 58164022

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-difluoropyrimidin-5-yl)phenyl]-1-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]ethanone?
The IUPAC name of 2-[4-(2,4-difluoropyrimidin-5-yl)phenyl]-1-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]ethanone (CID 58263668) is 2-[4-(2,4-difluoropyrimidin-5-yl)phenyl]-1-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]ethanone.
What is the SMILES notation for 2-[4-(2,4-difluoropyrimidin-5-yl)phenyl]-1-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]ethanone?
The canonical SMILES for 2-[4-(2,4-difluoropyrimidin-5-yl)phenyl]-1-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]ethanone is COc1cc2c(Oc3cccc4c(C(=O)Cc5ccc(-c6cnc(F)nc6F)cc5)cccc34)ccnc2cc1C.
What is the InChIKey of 2-[4-(2,4-difluoropyrimidin-5-yl)phenyl]-1-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]ethanone?
The InChIKey is BZNIFRLFNVBMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F2N3O3/c1-19-15-27-25(17-31(19)40-2)30(13-14-36-27)41-29-8-4-5-22-23(6-3-7-24(22)29)28(39)16-20-9-11-21(12-10-20)26-18-37-33(35)38-32(26)34/h3-15,17-18H,16H2,1-2H3.
What are the key properties of 2-[4-(2,4-difluoropyrimidin-5-yl)phenyl]-1-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]ethanone?
2-[4-(2,4-difluoropyrimidin-5-yl)phenyl]-1-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]ethanone has a molecular weight of 547.56 g/mol, XLogP of 7.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-difluoropyrimidin-5-yl)phenyl]-1-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]ethanone is sourced from PubChem (CID 58263668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).