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

C29H29ClF2N6O3 — CID 137242774

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

1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(2-methylimidazol-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 137242774) has the molecular formula C29H29ClF2N6O3 and a molecular weight of 583.04 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(2-methylimidazol-1-yl)ethoxy]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-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(2-methylimidazol-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 137242774
• Molecular Formula: C29H29ClF2N6O3
• Molecular Weight: 583.04 g/mol
• Exact Mass: 582.20
• IUPAC Name: 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(2-methylimidazol-1-yl)ethoxy]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(O)cccc4F)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C29H29ClF2N6O3/c1-5-23(40)37-14-17(3)38(15-16(37)2)28-19-13-20(30)24(25-21(31)7-6-8-22(25)39)26(32)27(19)34-29(35-28)41-12-11-36-10-9-33-18(36)4/h5-10,13,16-17,39H,1,11-12,14-15H2,2-4H3/t16-,17+/m1/s1
• InChIKey: SSYSWJYMWHUHJZ-SJORKVTESA-N
• XLogP: 5.13
• TPSA: 96.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.04
LogP ≤ 5	5.13
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-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(2-methylimidazol-1-yl)ethoxy]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-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(2-methylimidazol-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 137242774) is 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(2-methylimidazol-1-yl)ethoxy]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-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(2-methylimidazol-1-yl)ethoxy]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-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(2-methylimidazol-1-yl)ethoxy]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(O)cccc4F)c(Cl)cc23)C[C@H]1C.

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

The InChIKey is SSYSWJYMWHUHJZ-SJORKVTESA-N. The full InChI is InChI=1S/C29H29ClF2N6O3/c1-5-23(40)37-14-17(3)38(15-16(37)2)28-19-13-20(30)24(25-21(31)7-6-8-22(25)39)26(32)27(19)34-29(35-28)41-12-11-36-10-9-33-18(36)4/h5-10,13,16-17,39H,1,11-12,14-15H2,2-4H3/t16-,17+/m1/s1.

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

1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(2-methylimidazol-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 583.04 g/mol, XLogP of 5.13, 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-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(2-methylimidazol-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137242774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).