4-[3-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylic acid

C29H27N5O4 — CID 18616768

About 4-[3-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylic acid

4-[3-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylic acid (PubChem CID 18616768) has the molecular formula C29H27N5O4 and a molecular weight of 509.57 g/mol. Its IUPAC name is 4-[3-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylic acid
• PubChem CID: 18616768
• Molecular Formula: C29H27N5O4
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.21
• IUPAC Name: 4-[3-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylic acid
• SMILES: COc1cc(Nc2ncnc3ccc(C#CCN4CCN(C(=O)O)CC4)cc23)ccc1Oc1ccccc1
• InChI: InChI=1S/C29H27N5O4/c1-37-27-19-22(10-12-26(27)38-23-7-3-2-4-8-23)32-28-24-18-21(9-11-25(24)30-20-31-28)6-5-13-33-14-16-34(17-15-33)29(35)36/h2-4,7-12,18-20H,13-17H2,1H3,(H,35,36)(H,30,31,32)
• InChIKey: CPZKVXWOQDNDFG-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 100.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[3-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylic acid (CID 18616768) is 4-[3-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[3-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[3-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylic acid is COc1cc(Nc2ncnc3ccc(C#CCN4CCN(C(=O)O)CC4)cc23)ccc1Oc1ccccc1.

What is the InChIKey of 4-[3-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylic acid?

The InChIKey is CPZKVXWOQDNDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O4/c1-37-27-19-22(10-12-26(27)38-23-7-3-2-4-8-23)32-28-24-18-21(9-11-25(24)30-20-31-28)6-5-13-33-14-16-34(17-15-33)29(35)36/h2-4,7-12,18-20H,13-17H2,1H3,(H,35,36)(H,30,31,32).

What are the key properties of 4-[3-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylic acid?

4-[3-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylic acid has a molecular weight of 509.57 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 18616768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).