1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C27H24ClF2N7O2 — CID 137082314

About 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 137082314) has the molecular formula C27H24ClF2N7O2 and a molecular weight of 551.99 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 137082314
• Molecular Formula: C27H24ClF2N7O2
• Molecular Weight: 551.99 g/mol
• Exact Mass: 551.16
• IUPAC Name: 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(NCCc3ncccn3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
• InChI: InChI=1S/C27H24ClF2N7O2/c1-2-21(39)36-11-13-37(14-12-36)26-16-15-17(28)22(23-18(29)5-3-6-19(23)38)24(30)25(16)34-27(35-26)33-10-7-20-31-8-4-9-32-20/h2-6,8-9,15,38H,1,7,10-14H2,(H,33,34,35)
• InChIKey: WIWFQOJMHBCABB-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.99
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
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-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 137082314) is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(NCCc3ncccn3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.

What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is WIWFQOJMHBCABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF2N7O2/c1-2-21(39)36-11-13-37(14-12-36)26-16-15-17(28)22(23-18(29)5-3-6-19(23)38)24(30)25(16)34-27(35-26)33-10-7-20-31-8-4-9-32-20/h2-6,8-9,15,38H,1,7,10-14H2,(H,33,34,35).

What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 551.99 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137082314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).