1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-2-(4-chlorophenyl)-2-iminoethanone

C28H23Cl2N7O — CID 176669795

About 1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-2-(4-chlorophenyl)-2-iminoethanone

1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-2-(4-chlorophenyl)-2-iminoethanone (PubChem CID 176669795) has the molecular formula C28H23Cl2N7O and a molecular weight of 544.45 g/mol. Its IUPAC name is 1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-2-(4-chlorophenyl)-2-iminoethanone.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-2-(4-chlorophenyl)-2-iminoethanone
• PubChem CID: 176669795
• Molecular Formula: C28H23Cl2N7O
• Molecular Weight: 544.45 g/mol
• Exact Mass: 543.13
• IUPAC Name: 1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-2-(4-chlorophenyl)-2-iminoethanone
• SMILES: [H]/N=C(/C(=O)N1CCN(c2ncnc3cc(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1)c1ccc(Cl)cc1
• InChI: InChI=1S/C28H23Cl2N7O/c1-16-2-7-23-21(14-34-35-23)25(16)19-13-24-20(12-22(19)30)27(33-15-32-24)36-8-10-37(11-9-36)28(38)26(31)17-3-5-18(29)6-4-17/h2-7,12-15,31H,8-11H2,1H3,(H,34,35)/b31-26+
• InChIKey: INMTUALDRZFYIF-GKPLWNPISA-N
• XLogP: 5.50
• TPSA: 101.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.45
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-2-(4-chlorophenyl)-2-iminoethanone?

The IUPAC name of 1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-2-(4-chlorophenyl)-2-iminoethanone (CID 176669795) is 1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-2-(4-chlorophenyl)-2-iminoethanone.

What is the SMILES notation for 1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-2-(4-chlorophenyl)-2-iminoethanone?

The canonical SMILES for 1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-2-(4-chlorophenyl)-2-iminoethanone is [H]/N=C(/C(=O)N1CCN(c2ncnc3cc(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1)c1ccc(Cl)cc1.

What is the InChIKey of 1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-2-(4-chlorophenyl)-2-iminoethanone?

The InChIKey is INMTUALDRZFYIF-GKPLWNPISA-N. The full InChI is InChI=1S/C28H23Cl2N7O/c1-16-2-7-23-21(14-34-35-23)25(16)19-13-24-20(12-22(19)30)27(33-15-32-24)36-8-10-37(11-9-36)28(38)26(31)17-3-5-18(29)6-4-17/h2-7,12-15,31H,8-11H2,1H3,(H,34,35)/b31-26+.

What are the key properties of 1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-2-(4-chlorophenyl)-2-iminoethanone?

1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-2-(4-chlorophenyl)-2-iminoethanone has a molecular weight of 544.45 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-2-(4-chlorophenyl)-2-iminoethanone is sourced from PubChem (CID 176669795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).