1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(3,3,3-trifluoropropylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C28H24ClF4N5O2 — CID 118019035

About 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(3,3,3-trifluoropropylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(3,3,3-trifluoropropylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 118019035) has the molecular formula C28H24ClF4N5O2 and a molecular weight of 573.98 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(3,3,3-trifluoropropylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(3,3,3-trifluoropropylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 118019035
• Molecular Formula: C28H24ClF4N5O2
• Molecular Weight: 573.98 g/mol
• Exact Mass: 573.16
• IUPAC Name: 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(3,3,3-trifluoropropylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(NCCC(F)(F)F)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C28H24ClF4N5O2/c1-2-22(40)37-9-11-38(12-10-37)26-20-15-21(29)23(19-14-17(39)13-16-5-3-4-6-18(16)19)24(30)25(20)35-27(36-26)34-8-7-28(31,32)33/h2-6,13-15,39H,1,7-12H2,(H,34,35,36)
• InChIKey: QHVQHQPVTAFMMY-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.98
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(3-hydroxynaphthalen-1-yl)-2-(3,3,3-trifluoropropylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(3,3,3-trifluoropropylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 118019035) is 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(3,3,3-trifluoropropylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(3,3,3-trifluoropropylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(3,3,3-trifluoropropylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(NCCC(F)(F)F)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.

What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(3,3,3-trifluoropropylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is QHVQHQPVTAFMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF4N5O2/c1-2-22(40)37-9-11-38(12-10-37)26-20-15-21(29)23(19-14-17(39)13-16-5-3-4-6-18(16)19)24(30)25(20)35-27(36-26)34-8-7-28(31,32)33/h2-6,13-15,39H,1,7-12H2,(H,34,35,36).

What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(3,3,3-trifluoropropylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(3,3,3-trifluoropropylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 573.98 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(3,3,3-trifluoropropylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118019035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).