4-[[3-(but-3-enylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide

C30H32N6O3 — CID 66763853

About 4-[[3-(but-3-enylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide

4-[[3-(but-3-enylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide (PubChem CID 66763853) has the molecular formula C30H32N6O3 and a molecular weight of 524.63 g/mol. Its IUPAC name is 4-[[3-(but-3-enylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: 4-[[3-(but-3-enylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide
• PubChem CID: 66763853
• Molecular Formula: C30H32N6O3
• Molecular Weight: 524.63 g/mol
• Exact Mass: 524.25
• IUPAC Name: 4-[[3-(but-3-enylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide
• SMILES: C=CCCNCCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(OC)cc2)c1
• InChI: InChI=1S/C30H32N6O3/c1-3-4-16-32-17-15-26(36-29-25-10-6-9-24(28(31)37)27(25)33-19-34-29)21-7-5-8-22(18-21)35-30(38)20-11-13-23(39-2)14-12-20/h3,5-14,18-19,26,32H,1,4,15-17H2,2H3,(H2,31,37)(H,35,38)(H,33,34,36)
• InChIKey: FYVBSLSCHKMUIF-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 131.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.63
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(but-3-enylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide?

The IUPAC name of 4-[[3-(but-3-enylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide (CID 66763853) is 4-[[3-(but-3-enylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide.

What is the SMILES notation for 4-[[3-(but-3-enylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide?

The canonical SMILES for 4-[[3-(but-3-enylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide is C=CCCNCCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(OC)cc2)c1.

What is the InChIKey of 4-[[3-(but-3-enylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide?

The InChIKey is FYVBSLSCHKMUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O3/c1-3-4-16-32-17-15-26(36-29-25-10-6-9-24(28(31)37)27(25)33-19-34-29)21-7-5-8-22(18-21)35-30(38)20-11-13-23(39-2)14-12-20/h3,5-14,18-19,26,32H,1,4,15-17H2,2H3,(H2,31,37)(H,35,38)(H,33,34,36).

What are the key properties of 4-[[3-(but-3-enylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide?

4-[[3-(but-3-enylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide has a molecular weight of 524.63 g/mol, XLogP of 4.70, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(but-3-enylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 66763853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).