1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C29H32ClF2N5O3 — CID 122606459

About 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122606459) has the molecular formula C29H32ClF2N5O3 and a molecular weight of 572.06 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(2-piperidin-1-ylethoxy)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-methoxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 122606459
• Molecular Formula: C29H32ClF2N5O3
• Molecular Weight: 572.06 g/mol
• Exact Mass: 571.22
• IUPAC Name: 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCCN3CCCCC3)nc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)CC1
• InChI: InChI=1S/C29H32ClF2N5O3/c1-3-23(38)36-12-14-37(15-13-36)28-19-18-20(30)24(25-21(31)8-7-9-22(25)39-2)26(32)27(19)33-29(34-28)40-17-16-35-10-5-4-6-11-35/h3,7-9,18H,1,4-6,10-17H2,2H3
• InChIKey: KPNAIPUTIRUFJZ-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 71.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.06
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
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-methoxyphenyl)-2-(2-piperidin-1-ylethoxy)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-methoxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 122606459) is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(2-piperidin-1-ylethoxy)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-methoxyphenyl)-2-(2-piperidin-1-ylethoxy)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-methoxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCCN3CCCCC3)nc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)CC1.

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

The InChIKey is KPNAIPUTIRUFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF2N5O3/c1-3-23(38)36-12-14-37(15-13-36)28-19-18-20(30)24(25-21(31)8-7-9-22(25)39-2)26(32)27(19)33-29(34-28)40-17-16-35-10-5-4-6-11-35/h3,7-9,18H,1,4-6,10-17H2,2H3.

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

1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 572.06 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 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-methoxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122606459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).