2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile

C27H19ClF2N6O2 — CID 137072826

About 2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile

2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile (PubChem CID 137072826) has the molecular formula C27H19ClF2N6O2 and a molecular weight of 532.94 g/mol. Its IUPAC name is 2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile
• PubChem CID: 137072826
• Molecular Formula: C27H19ClF2N6O2
• Molecular Weight: 532.94 g/mol
• Exact Mass: 532.12
• IUPAC Name: 2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile
• SMILES: N#CC(=Cc1ccccn1)C(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
• InChI: InChI=1S/C27H19ClF2N6O2/c28-19-13-18-25(24(30)22(19)23-20(29)5-3-6-21(23)37)33-15-34-26(18)35-8-10-36(11-9-35)27(38)16(14-31)12-17-4-1-2-7-32-17/h1-7,12-13,15,37H,8-11H2
• InChIKey: HDHVYWZGKMVUEE-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 106.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.94
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile?

The IUPAC name of 2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile (CID 137072826) is 2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile.

What is the SMILES notation for 2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile?

The canonical SMILES for 2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile is N#CC(=Cc1ccccn1)C(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.

What is the InChIKey of 2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile?

The InChIKey is HDHVYWZGKMVUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF2N6O2/c28-19-13-18-25(24(30)22(19)23-20(29)5-3-6-21(23)37)33-15-34-26(18)35-8-10-36(11-9-35)27(38)16(14-31)12-17-4-1-2-7-32-17/h1-7,12-13,15,37H,8-11H2.

What are the key properties of 2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile?

2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile has a molecular weight of 532.94 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carbonyl]-3-pyridin-2-ylprop-2-enenitrile is sourced from PubChem (CID 137072826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).