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

C35H36FN5O5 — CID 24865972

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

2-anilino-3-ethyl-5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrimidin-4-one (PubChem CID 24865972) has the molecular formula C35H36FN5O5 and a molecular weight of 625.70 g/mol. Its IUPAC name is 2-anilino-3-ethyl-5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-anilino-3-ethyl-5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrimidin-4-one
• PubChem CID: 24865972
• Molecular Formula: C35H36FN5O5
• Molecular Weight: 625.70 g/mol
• Exact Mass: 625.27
• IUPAC Name: 2-anilino-3-ethyl-5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrimidin-4-one
• SMILES: CCn1c(Nc2ccccc2)ncc(-c2ccc(Oc3ccnc4cc(OCCCN5CCOCC5)c(OC)cc34)c(F)c2)c1=O
• InChI: InChI=1S/C35H36FN5O5/c1-3-41-34(42)27(23-38-35(41)39-25-8-5-4-6-9-25)24-10-11-31(28(36)20-24)46-30-12-13-37-29-22-33(32(43-2)21-26(29)30)45-17-7-14-40-15-18-44-19-16-40/h4-6,8-13,20-23H,3,7,14-19H2,1-2H3,(H,38,39)
• InChIKey: SWEWZOSVNQXGKK-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 99.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.70
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-anilino-3-ethyl-5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrimidin-4-one?

The IUPAC name of 2-anilino-3-ethyl-5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrimidin-4-one (CID 24865972) is 2-anilino-3-ethyl-5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrimidin-4-one.

What is the SMILES notation for 2-anilino-3-ethyl-5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrimidin-4-one?

The canonical SMILES for 2-anilino-3-ethyl-5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrimidin-4-one is CCn1c(Nc2ccccc2)ncc(-c2ccc(Oc3ccnc4cc(OCCCN5CCOCC5)c(OC)cc34)c(F)c2)c1=O.

What is the InChIKey of 2-anilino-3-ethyl-5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrimidin-4-one?

The InChIKey is SWEWZOSVNQXGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN5O5/c1-3-41-34(42)27(23-38-35(41)39-25-8-5-4-6-9-25)24-10-11-31(28(36)20-24)46-30-12-13-37-29-22-33(32(43-2)21-26(29)30)45-17-7-14-40-15-18-44-19-16-40/h4-6,8-13,20-23H,3,7,14-19H2,1-2H3,(H,38,39).

What are the key properties of 2-anilino-3-ethyl-5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrimidin-4-one?

2-anilino-3-ethyl-5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrimidin-4-one has a molecular weight of 625.70 g/mol, XLogP of 6.26, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-anilino-3-ethyl-5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrimidin-4-one is sourced from PubChem (CID 24865972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).