N-[4-[3-chloro-4-(furan-2-ylmethoxy)anilino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide

C31H32ClF2N5O4 — CID 54008878

About N-[4-[3-chloro-4-(furan-2-ylmethoxy)anilino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide

N-[4-[3-chloro-4-(furan-2-ylmethoxy)anilino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide (PubChem CID 54008878) has the molecular formula C31H32ClF2N5O4 and a molecular weight of 612.08 g/mol. Its IUPAC name is N-[4-[3-chloro-4-(furan-2-ylmethoxy)anilino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-(furan-2-ylmethoxy)anilino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide
• PubChem CID: 54008878
• Molecular Formula: C31H32ClF2N5O4
• Molecular Weight: 612.08 g/mol
• Exact Mass: 611.21
• IUPAC Name: N-[4-[3-chloro-4-(furan-2-ylmethoxy)anilino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide
• SMILES: O=C(C=CC(F)(F)CCCCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(OCc4ccco4)c(Cl)c3)c2c1
• InChI: InChI=1S/C31H32ClF2N5O4/c32-26-19-23(6-8-28(26)43-20-24-4-3-15-42-24)38-30-25-18-22(5-7-27(25)35-21-36-30)37-29(40)9-11-31(33,34)10-1-2-12-39-13-16-41-17-14-39/h3-9,11,15,18-19,21H,1-2,10,12-14,16-17,20H2,(H,37,40)(H,35,36,38)
• InChIKey: KQWIAHCQXXQKNM-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 101.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.08
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-4-(furan-2-ylmethoxy)anilino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide?

The IUPAC name of N-[4-[3-chloro-4-(furan-2-ylmethoxy)anilino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide (CID 54008878) is N-[4-[3-chloro-4-(furan-2-ylmethoxy)anilino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide.

What is the SMILES notation for N-[4-[3-chloro-4-(furan-2-ylmethoxy)anilino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide?

The canonical SMILES for N-[4-[3-chloro-4-(furan-2-ylmethoxy)anilino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide is O=C(C=CC(F)(F)CCCCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(OCc4ccco4)c(Cl)c3)c2c1.

What is the InChIKey of N-[4-[3-chloro-4-(furan-2-ylmethoxy)anilino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide?

The InChIKey is KQWIAHCQXXQKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF2N5O4/c32-26-19-23(6-8-28(26)43-20-24-4-3-15-42-24)38-30-25-18-22(5-7-27(25)35-21-36-30)37-29(40)9-11-31(33,34)10-1-2-12-39-13-16-41-17-14-39/h3-9,11,15,18-19,21H,1-2,10,12-14,16-17,20H2,(H,37,40)(H,35,36,38).

What are the key properties of N-[4-[3-chloro-4-(furan-2-ylmethoxy)anilino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide?

N-[4-[3-chloro-4-(furan-2-ylmethoxy)anilino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide has a molecular weight of 612.08 g/mol, XLogP of 6.83, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-4-(furan-2-ylmethoxy)anilino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide is sourced from PubChem (CID 54008878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).