N'-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-cyanomorpholine-4-carboximidamide

C32H27ClFN7O3 — CID 10077489

About N'-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-cyanomorpholine-4-carboximidamide

N'-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-cyanomorpholine-4-carboximidamide (PubChem CID 10077489) has the molecular formula C32H27ClFN7O3 and a molecular weight of 612.07 g/mol. Its IUPAC name is N'-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-cyanomorpholine-4-carboximidamide.

Molecular Properties

• Compound Name: N'-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-cyanomorpholine-4-carboximidamide
• PubChem CID: 10077489
• Molecular Formula: C32H27ClFN7O3
• Molecular Weight: 612.07 g/mol
• Exact Mass: 611.18
• IUPAC Name: N'-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-cyanomorpholine-4-carboximidamide
• SMILES: N#CN/C(=N\Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)N1CCOCC1
• InChI: InChI=1S/C32H27ClFN7O3/c33-27-16-24(5-8-30(27)43-18-21-2-1-3-23(34)14-21)40-31-26-15-22(4-7-28(26)38-20-39-31)29-9-6-25(44-29)17-36-32(37-19-35)41-10-12-42-13-11-41/h1-9,14-16,20H,10-13,17-18H2,(H,36,37)(H,38,39,40)
• InChIKey: BUSYQGVUZCYKLS-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 120.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.07
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-cyanomorpholine-4-carboximidamide?

The IUPAC name of N'-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-cyanomorpholine-4-carboximidamide (CID 10077489) is N'-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-cyanomorpholine-4-carboximidamide.

What is the SMILES notation for N'-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-cyanomorpholine-4-carboximidamide?

The canonical SMILES for N'-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-cyanomorpholine-4-carboximidamide is N#CN/C(=N\Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)N1CCOCC1.

What is the InChIKey of N'-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-cyanomorpholine-4-carboximidamide?

The InChIKey is BUSYQGVUZCYKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClFN7O3/c33-27-16-24(5-8-30(27)43-18-21-2-1-3-23(34)14-21)40-31-26-15-22(4-7-28(26)38-20-39-31)29-9-6-25(44-29)17-36-32(37-19-35)41-10-12-42-13-11-41/h1-9,14-16,20H,10-13,17-18H2,(H,36,37)(H,38,39,40).

What are the key properties of N'-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-cyanomorpholine-4-carboximidamide?

N'-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-cyanomorpholine-4-carboximidamide has a molecular weight of 612.07 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-cyanomorpholine-4-carboximidamide is sourced from PubChem (CID 10077489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).