1-cyclopropyl-3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)pyridin-4-one

C31H25FN4O5 — CID 163609579

IUPAC1-cyclopropyl-3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)pyridin-4-one
SMILESCOc1cc2nccc(Oc3cnc(CC(=O)c4cn(C5CC5)cc(-c5ccc(F)cc5)c4=O)nc3)c2cc1OC
InChIInChI=1S/C31H25FN4O5/c1-39-28-11-22-25(12-29(28)40-2)33-10-9-27(22)41-21-14-34-30(35-15-21)13-26(37)24-17-36(20-7-8-20)16-23(31(24)38)18-3-5-19(32)6-4-18/h3-6,9-12,14-17,20H,7-8,13H2,1-2H3
InChIKeyOILLYGSYCOWRHN-UHFFFAOYSA-N
MW552.56 g/mol
LogP5.56
Rot. Bonds9

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

1-cyclopropyl-3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)pyridin-4-one (PubChem CID 163609579) has the molecular formula C31H25FN4O5 and a molecular weight of 552.56 g/mol. Its IUPAC name is 1-cyclopropyl-3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)pyridin-4-one.

Molecular Properties

Compound Name1-cyclopropyl-3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)pyridin-4-one
PubChem CID163609579
Molecular FormulaC31H25FN4O5
Molecular Weight552.56 g/mol
Exact Mass552.18
IUPAC Name1-cyclopropyl-3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)pyridin-4-one
SMILESCOc1cc2nccc(Oc3cnc(CC(=O)c4cn(C5CC5)cc(-c5ccc(F)cc5)c4=O)nc3)c2cc1OC
InChIInChI=1S/C31H25FN4O5/c1-39-28-11-22-25(12-29(28)40-2)33-10-9-27(22)41-21-14-34-30(35-15-21)13-26(37)24-17-36(20-7-8-20)16-23(31(24)38)18-3-5-19(32)6-4-18/h3-6,9-12,14-17,20H,7-8,13H2,1-2H3
InChIKeyOILLYGSYCOWRHN-UHFFFAOYSA-N
XLogP5.56
TPSA105.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.56
LogP ≤ 55.56
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)pyridazin-4-one
CID 163439084
1-cyclopropyl-3-[2-[6-(6,7-dimethoxyquinolin-4-yl)oxy-5-fluoro-3-pyridinyl]acetyl]-5-(4-fluorophenyl)pyridin-4-one
CID 167669509
N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-5-(4-fluorophenyl)-1-(oxan-4-yl)-4-oxopyridine-3-carboxamide
CID 139336947
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
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
1-cyclopropyl-N-[2-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-5-yl]-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxamide
CID 146418786
3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-(4-methylphenyl)-1-(thian-4-ylmethyl)pyridin-4-one
CID 158442515
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
5-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-3-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridazin-4-one
CID 157070197
3-[2-[6-(6,7-dimethoxyquinolin-4-yl)oxypyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
CID 159563184
trans-(1S,2R)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-fluoro-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 162648053

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)pyridin-4-one?
The IUPAC name of 1-cyclopropyl-3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)pyridin-4-one (CID 163609579) is 1-cyclopropyl-3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)pyridin-4-one.
What is the SMILES notation for 1-cyclopropyl-3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)pyridin-4-one?
The canonical SMILES for 1-cyclopropyl-3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)pyridin-4-one is COc1cc2nccc(Oc3cnc(CC(=O)c4cn(C5CC5)cc(-c5ccc(F)cc5)c4=O)nc3)c2cc1OC.
What is the InChIKey of 1-cyclopropyl-3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)pyridin-4-one?
The InChIKey is OILLYGSYCOWRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN4O5/c1-39-28-11-22-25(12-29(28)40-2)33-10-9-27(22)41-21-14-34-30(35-15-21)13-26(37)24-17-36(20-7-8-20)16-23(31(24)38)18-3-5-19(32)6-4-18/h3-6,9-12,14-17,20H,7-8,13H2,1-2H3.
What are the key properties of 1-cyclopropyl-3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)pyridin-4-one?
1-cyclopropyl-3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)pyridin-4-one has a molecular weight of 552.56 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)pyridin-4-one is sourced from PubChem (CID 163609579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).