2-[[3-[5-[3-chloro-2-fluoro-5-[[6-methoxy-2-(2-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenyl]-2-methyl-3-pyridinyl]-7-methoxyisoquinolin-1-yl]amino]benzamide

C44H34ClFN8O3 — CID 123958557

About 2-[[3-[5-[3-chloro-2-fluoro-5-[[6-methoxy-2-(2-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenyl]-2-methyl-3-pyridinyl]-7-methoxyisoquinolin-1-yl]amino]benzamide

2-[[3-[5-[3-chloro-2-fluoro-5-[[6-methoxy-2-(2-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenyl]-2-methyl-3-pyridinyl]-7-methoxyisoquinolin-1-yl]amino]benzamide (PubChem CID 123958557) has the molecular formula C44H34ClFN8O3 and a molecular weight of 777.26 g/mol. Its IUPAC name is 2-[[3-[5-[3-chloro-2-fluoro-5-[[6-methoxy-2-(2-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenyl]-2-methyl-3-pyridinyl]-7-methoxyisoquinolin-1-yl]amino]benzamide.

Molecular Properties

• Compound Name: 2-[[3-[5-[3-chloro-2-fluoro-5-[[6-methoxy-2-(2-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenyl]-2-methyl-3-pyridinyl]-7-methoxyisoquinolin-1-yl]amino]benzamide
• PubChem CID: 123958557
• Molecular Formula: C44H34ClFN8O3
• Molecular Weight: 777.26 g/mol
• Exact Mass: 776.24
• IUPAC Name: 2-[[3-[5-[3-chloro-2-fluoro-5-[[6-methoxy-2-(2-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenyl]-2-methyl-3-pyridinyl]-7-methoxyisoquinolin-1-yl]amino]benzamide
• SMILES: COc1ccc2cc(-c3cc(-c4cc(Nc5nc(-c6cccnc6C)nc6ccc(OC)cc56)cc(Cl)c4F)cnc3C)nc(Nc3ccccc3C(N)=O)c2c1
• InChI: InChI=1S/C44H34ClFN8O3/c1-23-30(9-7-15-48-23)42-52-38-14-13-29(57-4)21-35(38)44(54-42)50-27-18-33(40(46)36(45)19-27)26-16-32(24(2)49-22-26)39-17-25-11-12-28(56-3)20-34(25)43(53-39)51-37-10-6-5-8-31(37)41(47)55/h5-22H,1-4H3,(H2,47,55)(H,51,53)(H,50,52,54)
• InChIKey: DSOYBFUJEFMKBA-UHFFFAOYSA-N
• XLogP: 9.98
• TPSA: 150.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.26
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5-[3-chloro-2-fluoro-5-[[6-methoxy-2-(2-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenyl]-2-methyl-3-pyridinyl]-7-methoxyisoquinolin-1-yl]amino]benzamide?

The IUPAC name of 2-[[3-[5-[3-chloro-2-fluoro-5-[[6-methoxy-2-(2-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenyl]-2-methyl-3-pyridinyl]-7-methoxyisoquinolin-1-yl]amino]benzamide (CID 123958557) is 2-[[3-[5-[3-chloro-2-fluoro-5-[[6-methoxy-2-(2-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenyl]-2-methyl-3-pyridinyl]-7-methoxyisoquinolin-1-yl]amino]benzamide.

What is the SMILES notation for 2-[[3-[5-[3-chloro-2-fluoro-5-[[6-methoxy-2-(2-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenyl]-2-methyl-3-pyridinyl]-7-methoxyisoquinolin-1-yl]amino]benzamide?

The canonical SMILES for 2-[[3-[5-[3-chloro-2-fluoro-5-[[6-methoxy-2-(2-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenyl]-2-methyl-3-pyridinyl]-7-methoxyisoquinolin-1-yl]amino]benzamide is COc1ccc2cc(-c3cc(-c4cc(Nc5nc(-c6cccnc6C)nc6ccc(OC)cc56)cc(Cl)c4F)cnc3C)nc(Nc3ccccc3C(N)=O)c2c1.

What is the InChIKey of 2-[[3-[5-[3-chloro-2-fluoro-5-[[6-methoxy-2-(2-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenyl]-2-methyl-3-pyridinyl]-7-methoxyisoquinolin-1-yl]amino]benzamide?

The InChIKey is DSOYBFUJEFMKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34ClFN8O3/c1-23-30(9-7-15-48-23)42-52-38-14-13-29(57-4)21-35(38)44(54-42)50-27-18-33(40(46)36(45)19-27)26-16-32(24(2)49-22-26)39-17-25-11-12-28(56-3)20-34(25)43(53-39)51-37-10-6-5-8-31(37)41(47)55/h5-22H,1-4H3,(H2,47,55)(H,51,53)(H,50,52,54).

What are the key properties of 2-[[3-[5-[3-chloro-2-fluoro-5-[[6-methoxy-2-(2-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenyl]-2-methyl-3-pyridinyl]-7-methoxyisoquinolin-1-yl]amino]benzamide?

2-[[3-[5-[3-chloro-2-fluoro-5-[[6-methoxy-2-(2-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenyl]-2-methyl-3-pyridinyl]-7-methoxyisoquinolin-1-yl]amino]benzamide has a molecular weight of 777.26 g/mol, XLogP of 9.98, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[5-[3-chloro-2-fluoro-5-[[6-methoxy-2-(2-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenyl]-2-methyl-3-pyridinyl]-7-methoxyisoquinolin-1-yl]amino]benzamide is sourced from PubChem (CID 123958557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).