1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C26H22ClF2N5O3 — CID 137082449

About 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 137082449) has the molecular formula C26H22ClF2N5O3 and a molecular weight of 525.94 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-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-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 137082449
• Molecular Formula: C26H22ClF2N5O3
• Molecular Weight: 525.94 g/mol
• Exact Mass: 525.14
• IUPAC Name: 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(Oc3ccn(C)c3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
• InChI: InChI=1S/C26H22ClF2N5O3/c1-3-20(36)33-9-11-34(12-10-33)25-16-13-17(27)21(22-18(28)5-4-6-19(22)35)23(29)24(16)30-26(31-25)37-15-7-8-32(2)14-15/h3-8,13-14,35H,1,9-12H2,2H3
• InChIKey: NSVSIEYLOXUYTC-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 83.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.94
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(1-methylpyrrol-3-yl)oxyquinazolin-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-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 137082449) is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-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-(1-methylpyrrol-3-yl)oxyquinazolin-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-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(Oc3ccn(C)c3)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-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is NSVSIEYLOXUYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF2N5O3/c1-3-20(36)33-9-11-34(12-10-33)25-16-13-17(27)21(22-18(28)5-4-6-19(22)35)23(29)24(16)30-26(31-25)37-15-7-8-32(2)14-15/h3-8,13-14,35H,1,9-12H2,2H3.

What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 525.94 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137082449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).