1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C31H32ClFN8O2 — CID 130209298

About 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 130209298) has the molecular formula C31H32ClFN8O2 and a molecular weight of 603.10 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 130209298
• Molecular Formula: C31H32ClFN8O2
• Molecular Weight: 603.10 g/mol
• Exact Mass: 602.23
• IUPAC Name: 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(OCCn3ccnc3C)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C31H32ClFN8O2/c1-6-25(42)40-15-19(4)41(16-18(40)3)30-21-13-23(32)27(26-17(2)7-8-24-22(26)14-35-38-24)28(33)29(21)36-31(37-30)43-12-11-39-10-9-34-20(39)5/h6-10,13-14,18-19H,1,11-12,15-16H2,2-5H3,(H,35,38)/t18-,19+/m1/s1
• InChIKey: ULTYCDWSIXCAMC-MOPGFXCFSA-N
• XLogP: 5.47
• TPSA: 105.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.10
LogP ≤ 5	5.47
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-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 130209298) is 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(c2nc(OCCn3ccnc3C)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is ULTYCDWSIXCAMC-MOPGFXCFSA-N. The full InChI is InChI=1S/C31H32ClFN8O2/c1-6-25(42)40-15-19(4)41(16-18(40)3)30-21-13-23(32)27(26-17(2)7-8-24-22(26)14-35-38-24)28(33)29(21)36-31(37-30)43-12-11-39-10-9-34-20(39)5/h6-10,13-14,18-19H,1,11-12,15-16H2,2-5H3,(H,35,38)/t18-,19+/m1/s1.

What are the key properties of 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 603.10 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130209298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).