3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-methoxyphenyl]-2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]propanoic acid

C27H29N5O7 — CID 18669245

About 3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-methoxyphenyl]-2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]propanoic acid

3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-methoxyphenyl]-2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]propanoic acid (PubChem CID 18669245) has the molecular formula C27H29N5O7 and a molecular weight of 535.56 g/mol. Its IUPAC name is 3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-methoxyphenyl]-2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-methoxyphenyl]-2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]propanoic acid
• PubChem CID: 18669245
• Molecular Formula: C27H29N5O7
• Molecular Weight: 535.56 g/mol
• Exact Mass: 535.21
• IUPAC Name: 3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-methoxyphenyl]-2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]propanoic acid
• SMILES: CCCNc1c(NC(Cc2ccc(Nc3ncnc4cc(OC)c(OC)cc34)c(OC)c2)C(=O)O)c(=O)c1=O
• InChI: InChI=1S/C27H29N5O7/c1-5-8-28-22-23(25(34)24(22)33)31-18(27(35)36)9-14-6-7-16(19(10-14)37-2)32-26-15-11-20(38-3)21(39-4)12-17(15)29-13-30-26/h6-7,10-13,18,28,31H,5,8-9H2,1-4H3,(H,35,36)(H,29,30,32)
• InChIKey: AWOYXPVPOIRIRK-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 161.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.56
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-methoxyphenyl]-2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]propanoic acid?

The IUPAC name of 3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-methoxyphenyl]-2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]propanoic acid (CID 18669245) is 3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-methoxyphenyl]-2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]propanoic acid.

What is the SMILES notation for 3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-methoxyphenyl]-2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]propanoic acid?

The canonical SMILES for 3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-methoxyphenyl]-2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]propanoic acid is CCCNc1c(NC(Cc2ccc(Nc3ncnc4cc(OC)c(OC)cc34)c(OC)c2)C(=O)O)c(=O)c1=O.

What is the InChIKey of 3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-methoxyphenyl]-2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]propanoic acid?

The InChIKey is AWOYXPVPOIRIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O7/c1-5-8-28-22-23(25(34)24(22)33)31-18(27(35)36)9-14-6-7-16(19(10-14)37-2)32-26-15-11-20(38-3)21(39-4)12-17(15)29-13-30-26/h6-7,10-13,18,28,31H,5,8-9H2,1-4H3,(H,35,36)(H,29,30,32).

What are the key properties of 3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-methoxyphenyl]-2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]propanoic acid?

3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-methoxyphenyl]-2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]propanoic acid has a molecular weight of 535.56 g/mol, XLogP of 2.92, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-methoxyphenyl]-2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]propanoic acid is sourced from PubChem (CID 18669245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).