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

C27H26ClF2N7O3 — CID 137242736

About 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(1,2,4-triazol-4-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-(1,2,4-triazol-4-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 137242736) has the molecular formula C27H26ClF2N7O3 and a molecular weight of 570.00 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(1,2,4-triazol-4-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-(1,2,4-triazol-4-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 137242736
• Molecular Formula: C27H26ClF2N7O3
• Molecular Weight: 570.00 g/mol
• Exact Mass: 569.18
• IUPAC Name: 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(1,2,4-triazol-4-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(OCCn3cnnc3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C27H26ClF2N7O3/c1-4-21(39)36-11-16(3)37(12-15(36)2)26-17-10-18(28)22(23-19(29)6-5-7-20(23)38)24(30)25(17)33-27(34-26)40-9-8-35-13-31-32-14-35/h4-7,10,13-16,38H,1,8-9,11-12H2,2-3H3/t15-,16+/m1/s1
• InChIKey: ALAUWDLKERFOAT-CVEARBPZSA-N
• XLogP: 4.22
• TPSA: 109.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.00
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(1,2,4-triazol-4-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-(1,2,4-triazol-4-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 137242736) is 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(1,2,4-triazol-4-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-(1,2,4-triazol-4-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-(1,2,4-triazol-4-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(OCCn3cnnc3)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-(1,2,4-triazol-4-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is ALAUWDLKERFOAT-CVEARBPZSA-N. The full InChI is InChI=1S/C27H26ClF2N7O3/c1-4-21(39)36-11-16(3)37(12-15(36)2)26-17-10-18(28)22(23-19(29)6-5-7-20(23)38)24(30)25(17)33-27(34-26)40-9-8-35-13-31-32-14-35/h4-7,10,13-16,38H,1,8-9,11-12H2,2-3H3/t15-,16+/m1/s1.

What are the key properties of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(1,2,4-triazol-4-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-(1,2,4-triazol-4-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 570.00 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-(1,2,4-triazol-4-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137242736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).