5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methyl-2-[(4-methylphenyl)methyl]pyrimidin-4-one

C36H37FN4O5 — CID 11858368

IUPAC5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methyl-2-[(4-methylphenyl)methyl]pyrimidin-4-one
SMILESCOc1cc2c(Oc3ccc(-c4cnc(Cc5ccc(C)cc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C36H37FN4O5/c1-24-5-7-25(8-6-24)19-35-39-23-28(36(42)40(35)2)26-9-10-32(29(37)20-26)46-31-11-12-38-30-22-34(33(43-3)21-27(30)31)45-16-4-13-41-14-17-44-18-15-41/h5-12,20-23H,4,13-19H2,1-3H3
InChIKeyATTJPKDHHQLOJJ-UHFFFAOYSA-N
MW624.71 g/mol
LogP5.94
Rot. Bonds11

About 5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methyl-2-[(4-methylphenyl)methyl]pyrimidin-4-one

5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methyl-2-[(4-methylphenyl)methyl]pyrimidin-4-one (PubChem CID 11858368) has the molecular formula C36H37FN4O5 and a molecular weight of 624.71 g/mol. Its IUPAC name is 5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methyl-2-[(4-methylphenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methyl-2-[(4-methylphenyl)methyl]pyrimidin-4-one
PubChem CID11858368
Molecular FormulaC36H37FN4O5
Molecular Weight624.71 g/mol
Exact Mass624.27
IUPAC Name5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methyl-2-[(4-methylphenyl)methyl]pyrimidin-4-one
SMILESCOc1cc2c(Oc3ccc(-c4cnc(Cc5ccc(C)cc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C36H37FN4O5/c1-24-5-7-25(8-6-24)19-35-39-23-28(36(42)40(35)2)26-9-10-32(29(37)20-26)46-31-11-12-38-30-22-34(33(43-3)21-27(30)31)45-16-4-13-41-14-17-44-18-15-41/h5-12,20-23H,4,13-19H2,1-3H3
InChIKeyATTJPKDHHQLOJJ-UHFFFAOYSA-N
XLogP5.94
TPSA87.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.71
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methyl-2-[(4-methylphenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methyl-2-[(4-methylphenyl)methyl]pyrimidin-4-one (CID 11858368) is 5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methyl-2-[(4-methylphenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methyl-2-[(4-methylphenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methyl-2-[(4-methylphenyl)methyl]pyrimidin-4-one is COc1cc2c(Oc3ccc(-c4cnc(Cc5ccc(C)cc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1.
What is the InChIKey of 5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methyl-2-[(4-methylphenyl)methyl]pyrimidin-4-one?
The InChIKey is ATTJPKDHHQLOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN4O5/c1-24-5-7-25(8-6-24)19-35-39-23-28(36(42)40(35)2)26-9-10-32(29(37)20-26)46-31-11-12-38-30-22-34(33(43-3)21-27(30)31)45-16-4-13-41-14-17-44-18-15-41/h5-12,20-23H,4,13-19H2,1-3H3.
What are the key properties of 5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methyl-2-[(4-methylphenyl)methyl]pyrimidin-4-one?
5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methyl-2-[(4-methylphenyl)methyl]pyrimidin-4-one has a molecular weight of 624.71 g/mol, XLogP of 5.94, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methyl-2-[(4-methylphenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 11858368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).