5-[[6-hydroxy-7-methoxy-2-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylic acid

C29H27N7O6 — CID 68790415

About 5-[[6-hydroxy-7-methoxy-2-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylic acid

5-[[6-hydroxy-7-methoxy-2-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylic acid (PubChem CID 68790415) has the molecular formula C29H27N7O6 and a molecular weight of 569.58 g/mol. Its IUPAC name is 5-[[6-hydroxy-7-methoxy-2-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[6-hydroxy-7-methoxy-2-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylic acid
• PubChem CID: 68790415
• Molecular Formula: C29H27N7O6
• Molecular Weight: 569.58 g/mol
• Exact Mass: 569.20
• IUPAC Name: 5-[[6-hydroxy-7-methoxy-2-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylic acid
• SMILES: COc1cc2nc(-c3cccc(NC(=O)CN4CCOCC4)c3)nc(Nc3ccc4c(cnn4C(=O)O)c3)c2cc1O
• InChI: InChI=1S/C29H27N7O6/c1-41-25-14-22-21(13-24(25)37)28(32-20-5-6-23-18(12-20)15-30-36(23)29(39)40)34-27(33-22)17-3-2-4-19(11-17)31-26(38)16-35-7-9-42-10-8-35/h2-6,11-15,37H,7-10,16H2,1H3,(H,31,38)(H,39,40)(H,32,33,34)
• InChIKey: NDMDLSLIURYMQW-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 163.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.58
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[[6-hydroxy-7-methoxy-2-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylic acid?

The IUPAC name of 5-[[6-hydroxy-7-methoxy-2-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylic acid (CID 68790415) is 5-[[6-hydroxy-7-methoxy-2-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylic acid.

What is the SMILES notation for 5-[[6-hydroxy-7-methoxy-2-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylic acid?

The canonical SMILES for 5-[[6-hydroxy-7-methoxy-2-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylic acid is COc1cc2nc(-c3cccc(NC(=O)CN4CCOCC4)c3)nc(Nc3ccc4c(cnn4C(=O)O)c3)c2cc1O.

What is the InChIKey of 5-[[6-hydroxy-7-methoxy-2-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylic acid?

The InChIKey is NDMDLSLIURYMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O6/c1-41-25-14-22-21(13-24(25)37)28(32-20-5-6-23-18(12-20)15-30-36(23)29(39)40)34-27(33-22)17-3-2-4-19(11-17)31-26(38)16-35-7-9-42-10-8-35/h2-6,11-15,37H,7-10,16H2,1H3,(H,31,38)(H,39,40)(H,32,33,34).

What are the key properties of 5-[[6-hydroxy-7-methoxy-2-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylic acid?

5-[[6-hydroxy-7-methoxy-2-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylic acid has a molecular weight of 569.58 g/mol, XLogP of 3.90, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-hydroxy-7-methoxy-2-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylic acid is sourced from PubChem (CID 68790415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).