N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide

C37H35FN6O6 — CID 154637979

About N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide

N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 154637979) has the molecular formula C37H35FN6O6 and a molecular weight of 678.72 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
• PubChem CID: 154637979
• Molecular Formula: C37H35FN6O6
• Molecular Weight: 678.72 g/mol
• Exact Mass: 678.26
• IUPAC Name: N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
• SMILES: COc1ccc(-c2cc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCOCC6)c(OC)cc45)c(F)c3)nc3ccnn23)cc1
• InChI: InChI=1S/C37H35FN6O6/c1-46-26-7-4-24(5-8-26)31-22-30(42-36-11-13-40-44(31)36)37(45)41-25-6-9-33(28(38)20-25)50-32-10-12-39-29-23-35(34(47-2)21-27(29)32)49-17-3-14-43-15-18-48-19-16-43/h4-13,20-23H,3,14-19H2,1-2H3,(H,41,45)
• InChIKey: UQUQTVLJWNTVSB-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 121.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	678.72
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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]-7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 154637979) is N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide is COc1ccc(-c2cc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCOCC6)c(OC)cc45)c(F)c3)nc3ccnn23)cc1.

What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The InChIKey is UQUQTVLJWNTVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35FN6O6/c1-46-26-7-4-24(5-8-26)31-22-30(42-36-11-13-40-44(31)36)37(45)41-25-6-9-33(28(38)20-25)50-32-10-12-39-29-23-35(34(47-2)21-27(29)32)49-17-3-14-43-15-18-48-19-16-43/h4-13,20-23H,3,14-19H2,1-2H3,(H,41,45).

What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?

N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 678.72 g/mol, XLogP of 6.25, 12 rotatable bonds, 1 hydrogen bond donors, and 11 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]-7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 154637979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).