N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide

C34H32FN5O5 — CID 73347902

About N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide

N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide (PubChem CID 73347902) has the molecular formula C34H32FN5O5 and a molecular weight of 609.66 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide
• PubChem CID: 73347902
• Molecular Formula: C34H32FN5O5
• Molecular Weight: 609.66 g/mol
• Exact Mass: 609.24
• IUPAC Name: N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4nccc(-c5ccccc5)n4)cc3F)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C34H32FN5O5/c1-42-31-21-25-28(22-32(31)44-17-5-14-40-15-18-43-19-16-40)36-13-11-29(25)45-30-9-8-24(20-26(30)35)38-34(41)33-37-12-10-27(39-33)23-6-3-2-4-7-23/h2-4,6-13,20-22H,5,14-19H2,1H3,(H,38,41)
• InChIKey: RBUJKCIMCCHILL-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 107.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.66
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide?

The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide (CID 73347902) is N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4nccc(-c5ccccc5)n4)cc3F)ccnc2cc1OCCCN1CCOCC1.

What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide?

The InChIKey is RBUJKCIMCCHILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN5O5/c1-42-31-21-25-28(22-32(31)44-17-5-14-40-15-18-43-19-16-40)36-13-11-29(25)45-30-9-8-24(20-26(30)35)38-34(41)33-37-12-10-27(39-33)23-6-3-2-4-7-23/h2-4,6-13,20-22H,5,14-19H2,1H3,(H,38,41).

What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide?

N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide has a molecular weight of 609.66 g/mol, XLogP of 5.99, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide is sourced from PubChem (CID 73347902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).