N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-(prop-2-enoylamino)propanamide

C27H23ClFN5O3 — CID 11699271

About N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-(prop-2-enoylamino)propanamide

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-(prop-2-enoylamino)propanamide (PubChem CID 11699271) has the molecular formula C27H23ClFN5O3 and a molecular weight of 519.96 g/mol. Its IUPAC name is N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-(prop-2-enoylamino)propanamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-(prop-2-enoylamino)propanamide
• PubChem CID: 11699271
• Molecular Formula: C27H23ClFN5O3
• Molecular Weight: 519.96 g/mol
• Exact Mass: 519.15
• IUPAC Name: N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-(prop-2-enoylamino)propanamide
• SMILES: C=CC(=O)NCCC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
• InChI: InChI=1S/C27H23ClFN5O3/c1-2-25(35)30-11-10-26(36)33-19-6-8-23-21(13-19)27(32-16-31-23)34-20-7-9-24(22(28)14-20)37-15-17-4-3-5-18(29)12-17/h2-9,12-14,16H,1,10-11,15H2,(H,30,35)(H,33,36)(H,31,32,34)
• InChIKey: CUEFBVMPFFXYCV-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 105.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.96
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-(prop-2-enoylamino)propanamide?

The IUPAC name of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-(prop-2-enoylamino)propanamide (CID 11699271) is N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-(prop-2-enoylamino)propanamide.

What is the SMILES notation for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-(prop-2-enoylamino)propanamide?

The canonical SMILES for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-(prop-2-enoylamino)propanamide is C=CC(=O)NCCC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1.

What is the InChIKey of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-(prop-2-enoylamino)propanamide?

The InChIKey is CUEFBVMPFFXYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN5O3/c1-2-25(35)30-11-10-26(36)33-19-6-8-23-21(13-19)27(32-16-31-23)34-20-7-9-24(22(28)14-20)37-15-17-4-3-5-18(29)12-17/h2-9,12-14,16H,1,10-11,15H2,(H,30,35)(H,33,36)(H,31,32,34).

What are the key properties of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-(prop-2-enoylamino)propanamide?

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-(prop-2-enoylamino)propanamide has a molecular weight of 519.96 g/mol, XLogP of 5.38, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-(prop-2-enoylamino)propanamide is sourced from PubChem (CID 11699271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).