1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(2-methoxypyrimidin-5-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C27H23ClF2N6O4 — CID 137082339

About 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(2-methoxypyrimidin-5-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(2-methoxypyrimidin-5-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 137082339) has the molecular formula C27H23ClF2N6O4 and a molecular weight of 568.97 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(2-methoxypyrimidin-5-yl)methoxy]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-methoxypyrimidin-5-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 137082339
• Molecular Formula: C27H23ClF2N6O4
• Molecular Weight: 568.97 g/mol
• Exact Mass: 568.14
• IUPAC Name: 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(2-methoxypyrimidin-5-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCc3cnc(OC)nc3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
• InChI: InChI=1S/C27H23ClF2N6O4/c1-3-20(38)35-7-9-36(10-8-35)25-16-11-17(28)21(22-18(29)5-4-6-19(22)37)23(30)24(16)33-27(34-25)40-14-15-12-31-26(39-2)32-13-15/h3-6,11-13,37H,1,7-10,14H2,2H3
• InChIKey: BEGLYVGASKHHFP-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 113.80 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	568.97
LogP ≤ 5	4.15
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-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(2-methoxypyrimidin-5-yl)methoxy]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-methoxypyrimidin-5-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 137082339) is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(2-methoxypyrimidin-5-yl)methoxy]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-methoxypyrimidin-5-yl)methoxy]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-methoxypyrimidin-5-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCc3cnc(OC)nc3)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-methoxypyrimidin-5-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is BEGLYVGASKHHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF2N6O4/c1-3-20(38)35-7-9-36(10-8-35)25-16-11-17(28)21(22-18(29)5-4-6-19(22)37)23(30)24(16)33-27(34-25)40-14-15-12-31-26(39-2)32-13-15/h3-6,11-13,37H,1,7-10,14H2,2H3.

What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(2-methoxypyrimidin-5-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(2-methoxypyrimidin-5-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 568.97 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-methoxypyrimidin-5-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137082339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).