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

C29H30ClFN6O2 — CID 118019176

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

1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 118019176) has the molecular formula C29H30ClFN6O2 and a molecular weight of 549.05 g/mol. Its IUPAC name is 1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 118019176
• Molecular Formula: C29H30ClFN6O2
• Molecular Weight: 549.05 g/mol
• Exact Mass: 548.21
• IUPAC Name: 1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(NCCN(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C29H30ClFN6O2/c1-4-24(39)36-11-13-37(14-12-36)28-22-17-23(30)25(21-16-19(38)15-18-7-5-6-8-20(18)21)26(31)27(22)33-29(34-28)32-9-10-35(2)3/h4-8,15-17,38H,1,9-14H2,2-3H3,(H,32,33,34)
• InChIKey: DDQSHULYPQZLOJ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.05
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
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-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 118019176) is 1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

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

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

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

The InChIKey is DDQSHULYPQZLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN6O2/c1-4-24(39)36-11-13-37(14-12-36)28-22-17-23(30)25(21-16-19(38)15-18-7-5-6-8-20(18)21)26(31)27(22)33-29(34-28)32-9-10-35(2)3/h4-8,15-17,38H,1,9-14H2,2-3H3,(H,32,33,34).

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

1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 549.05 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118019176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).