1-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]propane-1,3-diol

C29H26ClFN4O4 — CID 90197005

About 1-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]propane-1,3-diol

1-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]propane-1,3-diol (PubChem CID 90197005) has the molecular formula C29H26ClFN4O4 and a molecular weight of 549.00 g/mol. Its IUPAC name is 1-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]propane-1,3-diol.

Molecular Properties

• Compound Name: 1-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]propane-1,3-diol
• PubChem CID: 90197005
• Molecular Formula: C29H26ClFN4O4
• Molecular Weight: 549.00 g/mol
• Exact Mass: 548.16
• IUPAC Name: 1-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]propane-1,3-diol
• SMILES: OCCC(O)NCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
• InChI: InChI=1S/C29H26ClFN4O4/c30-24-14-21(5-8-27(24)38-16-18-2-1-3-20(31)12-18)35-29-23-13-19(4-7-25(23)33-17-34-29)26-9-6-22(39-26)15-32-28(37)10-11-36/h1-9,12-14,17,28,32,36-37H,10-11,15-16H2,(H,33,34,35)
• InChIKey: ANNPMKLKDOPMHA-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 112.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.00
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]propane-1,3-diol?

The IUPAC name of 1-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]propane-1,3-diol (CID 90197005) is 1-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]propane-1,3-diol.

What is the SMILES notation for 1-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]propane-1,3-diol?

The canonical SMILES for 1-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]propane-1,3-diol is OCCC(O)NCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.

What is the InChIKey of 1-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]propane-1,3-diol?

The InChIKey is ANNPMKLKDOPMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN4O4/c30-24-14-21(5-8-27(24)38-16-18-2-1-3-20(31)12-18)35-29-23-13-19(4-7-25(23)33-17-34-29)26-9-6-22(39-26)15-32-28(37)10-11-36/h1-9,12-14,17,28,32,36-37H,10-11,15-16H2,(H,33,34,35).

What are the key properties of 1-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]propane-1,3-diol?

1-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]propane-1,3-diol has a molecular weight of 549.00 g/mol, XLogP of 5.80, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]propane-1,3-diol is sourced from PubChem (CID 90197005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).