1-[4-[4-[(4-chloro-5-phenoxy-2-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one

C26H23ClN6O2 — CID 166538571

About 1-[4-[4-[(4-chloro-5-phenoxy-2-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[4-[(4-chloro-5-phenoxy-2-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 166538571) has the molecular formula C26H23ClN6O2 and a molecular weight of 486.96 g/mol. Its IUPAC name is 1-[4-[4-[(4-chloro-5-phenoxy-2-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[(4-chloro-5-phenoxy-2-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 166538571
• Molecular Formula: C26H23ClN6O2
• Molecular Weight: 486.96 g/mol
• Exact Mass: 486.16
• IUPAC Name: 1-[4-[4-[(4-chloro-5-phenoxy-2-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2ccc3ncnc(Nc4cc(Cl)c(Oc5ccccc5)cn4)c3c2)CC1
• InChI: InChI=1S/C26H23ClN6O2/c1-2-25(34)33-12-10-32(11-13-33)18-8-9-22-20(14-18)26(30-17-29-22)31-24-15-21(27)23(16-28-24)35-19-6-4-3-5-7-19/h2-9,14-17H,1,10-13H2,(H,28,29,30,31)
• InChIKey: BNURCVMHNQCPOM-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.96
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
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-[4-[(4-chloro-5-phenoxy-2-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[(4-chloro-5-phenoxy-2-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one (CID 166538571) is 1-[4-[4-[(4-chloro-5-phenoxy-2-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-[(4-chloro-5-phenoxy-2-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-[(4-chloro-5-phenoxy-2-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ccc3ncnc(Nc4cc(Cl)c(Oc5ccccc5)cn4)c3c2)CC1.

What is the InChIKey of 1-[4-[4-[(4-chloro-5-phenoxy-2-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is BNURCVMHNQCPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O2/c1-2-25(34)33-12-10-32(11-13-33)18-8-9-22-20(14-18)26(30-17-29-22)31-24-15-21(27)23(16-28-24)35-19-6-4-3-5-7-19/h2-9,14-17H,1,10-13H2,(H,28,29,30,31).

What are the key properties of 1-[4-[4-[(4-chloro-5-phenoxy-2-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[4-[(4-chloro-5-phenoxy-2-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 486.96 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(4-chloro-5-phenoxy-2-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166538571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).