5-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-2-yl]acetyl]-3-(4-fluorophenyl)-2-methyl-1-propan-2-ylpyridin-4-one

C32H29FN4O5 — CID 147031383

IUPAC5-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-2-yl]acetyl]-3-(4-fluorophenyl)-2-methyl-1-propan-2-ylpyridin-4-one
SMILESCOc1cc2nccc(Oc3cnc(CC(=O)c4cn(C(C)C)c(C)c(-c5ccc(F)cc5)c4=O)nc3)c2cc1OC
InChIInChI=1S/C32H29FN4O5/c1-18(2)37-17-24(32(39)31(19(37)3)20-6-8-21(33)9-7-20)26(38)14-30-35-15-22(16-36-30)42-27-10-11-34-25-13-29(41-5)28(40-4)12-23(25)27/h6-13,15-18H,14H2,1-5H3
InChIKeyAXRBALVGUGJGHB-UHFFFAOYSA-N
MW568.61 g/mol
LogP6.12
Rot. Bonds9

About 5-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-2-yl]acetyl]-3-(4-fluorophenyl)-2-methyl-1-propan-2-ylpyridin-4-one

5-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-2-yl]acetyl]-3-(4-fluorophenyl)-2-methyl-1-propan-2-ylpyridin-4-one (PubChem CID 147031383) has the molecular formula C32H29FN4O5 and a molecular weight of 568.61 g/mol. Its IUPAC name is 5-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-2-yl]acetyl]-3-(4-fluorophenyl)-2-methyl-1-propan-2-ylpyridin-4-one.

Molecular Properties

Compound Name5-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-2-yl]acetyl]-3-(4-fluorophenyl)-2-methyl-1-propan-2-ylpyridin-4-one
PubChem CID147031383
Molecular FormulaC32H29FN4O5
Molecular Weight568.61 g/mol
Exact Mass568.21
IUPAC Name5-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-2-yl]acetyl]-3-(4-fluorophenyl)-2-methyl-1-propan-2-ylpyridin-4-one
SMILESCOc1cc2nccc(Oc3cnc(CC(=O)c4cn(C(C)C)c(C)c(-c5ccc(F)cc5)c4=O)nc3)c2cc1OC
InChIInChI=1S/C32H29FN4O5/c1-18(2)37-17-24(32(39)31(19(37)3)20-6-8-21(33)9-7-20)26(38)14-30-35-15-22(16-36-30)42-27-10-11-34-25-13-29(41-5)28(40-4)12-23(25)27/h6-13,15-18H,14H2,1-5H3
InChIKeyAXRBALVGUGJGHB-UHFFFAOYSA-N
XLogP6.12
TPSA105.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.61
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-cyclopropyl-3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)pyridin-4-one
CID 163609579
1-cyclopropyl-3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)pyridazin-4-one
CID 163439084
1-(difluoromethyl)-5-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-methylpyridin-4-one
CID 167578066
3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-methylpyridin-4-one
CID 159384472
1-cyclopropyl-5-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-2-yl]acetyl]-3-(4-fluorophenyl)pyridazin-4-one;2-cyclopropyl-6-(4-fluorophenyl)-5-oxopyridazine-4-carboxylic acid;2-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-5-amine
CID 163835225
5-[2-[4-[[6-(dimethylamino)-7-methyl-1,5-naphthyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-3-(4-fluorophenyl)-2-methyl-1-propan-2-ylpyridin-4-one
CID 167641188
3-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-ethyl-5-(4-fluorophenyl)-6-methylpyridazin-4-one
CID 167691499
5-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-2,5-dicarboxamide
CID 146746007
3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-(2-fluoro-4-methoxyphenyl)-1-propan-2-ylpyridin-4-one
CID 158979652
1-cyclopropyl-3-[2-[6-(6,7-dimethoxyquinolin-4-yl)oxy-5-fluoro-3-pyridinyl]acetyl]-5-(4-fluorophenyl)pyridin-4-one
CID 167669509
1-(difluoromethyl)-5-(4-fluorophenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]-6-methyl-4-oxopyridine-3-carboxamide
CID 165373210
2-chloro-5-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-1-methylpyridin-4-one
CID 167640769

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-2-yl]acetyl]-3-(4-fluorophenyl)-2-methyl-1-propan-2-ylpyridin-4-one?
The IUPAC name of 5-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-2-yl]acetyl]-3-(4-fluorophenyl)-2-methyl-1-propan-2-ylpyridin-4-one (CID 147031383) is 5-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-2-yl]acetyl]-3-(4-fluorophenyl)-2-methyl-1-propan-2-ylpyridin-4-one.
What is the SMILES notation for 5-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-2-yl]acetyl]-3-(4-fluorophenyl)-2-methyl-1-propan-2-ylpyridin-4-one?
The canonical SMILES for 5-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-2-yl]acetyl]-3-(4-fluorophenyl)-2-methyl-1-propan-2-ylpyridin-4-one is COc1cc2nccc(Oc3cnc(CC(=O)c4cn(C(C)C)c(C)c(-c5ccc(F)cc5)c4=O)nc3)c2cc1OC.
What is the InChIKey of 5-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-2-yl]acetyl]-3-(4-fluorophenyl)-2-methyl-1-propan-2-ylpyridin-4-one?
The InChIKey is AXRBALVGUGJGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN4O5/c1-18(2)37-17-24(32(39)31(19(37)3)20-6-8-21(33)9-7-20)26(38)14-30-35-15-22(16-36-30)42-27-10-11-34-25-13-29(41-5)28(40-4)12-23(25)27/h6-13,15-18H,14H2,1-5H3.
What are the key properties of 5-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-2-yl]acetyl]-3-(4-fluorophenyl)-2-methyl-1-propan-2-ylpyridin-4-one?
5-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-2-yl]acetyl]-3-(4-fluorophenyl)-2-methyl-1-propan-2-ylpyridin-4-one has a molecular weight of 568.61 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-2-yl]acetyl]-3-(4-fluorophenyl)-2-methyl-1-propan-2-ylpyridin-4-one is sourced from PubChem (CID 147031383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).