1-[4-[6-chloro-8-fluoro-2-(2-imidazol-1-ylethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C28H26ClFN8O2 — CID 122601885

About 1-[4-[6-chloro-8-fluoro-2-(2-imidazol-1-ylethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-8-fluoro-2-(2-imidazol-1-ylethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122601885) has the molecular formula C28H26ClFN8O2 and a molecular weight of 561.02 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-2-(2-imidazol-1-ylethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-8-fluoro-2-(2-imidazol-1-ylethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 122601885
• Molecular Formula: C28H26ClFN8O2
• Molecular Weight: 561.02 g/mol
• Exact Mass: 560.19
• IUPAC Name: 1-[4-[6-chloro-8-fluoro-2-(2-imidazol-1-ylethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCCn3ccnc3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C28H26ClFN8O2/c1-3-22(39)37-8-10-38(11-9-37)27-18-14-20(29)24(23-17(2)4-5-21-19(23)15-32-35-21)25(30)26(18)33-28(34-27)40-13-12-36-7-6-31-16-36/h3-7,14-16H,1,8-13H2,2H3,(H,32,35)
• InChIKey: PDVNJTVLOVHXOS-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 105.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.02
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-2-(2-imidazol-1-ylethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[6-chloro-8-fluoro-2-(2-imidazol-1-ylethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 122601885) is 1-[4-[6-chloro-8-fluoro-2-(2-imidazol-1-ylethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-2-(2-imidazol-1-ylethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[6-chloro-8-fluoro-2-(2-imidazol-1-ylethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCCn3ccnc3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.

What is the InChIKey of 1-[4-[6-chloro-8-fluoro-2-(2-imidazol-1-ylethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is PDVNJTVLOVHXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN8O2/c1-3-22(39)37-8-10-38(11-9-37)27-18-14-20(29)24(23-17(2)4-5-21-19(23)15-32-35-21)25(30)26(18)33-28(34-27)40-13-12-36-7-6-31-16-36/h3-7,14-16H,1,8-13H2,2H3,(H,32,35).

What are the key properties of 1-[4-[6-chloro-8-fluoro-2-(2-imidazol-1-ylethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[6-chloro-8-fluoro-2-(2-imidazol-1-ylethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 561.02 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-8-fluoro-2-(2-imidazol-1-ylethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122601885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).