N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-3-methylbut-2-enamide

C29H27ClFN5O3 — CID 11562990

About N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-3-methylbut-2-enamide

N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-3-methylbut-2-enamide (PubChem CID 11562990) has the molecular formula C29H27ClFN5O3 and a molecular weight of 548.02 g/mol. Its IUPAC name is N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-3-methylbut-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-3-methylbut-2-enamide
• PubChem CID: 11562990
• Molecular Formula: C29H27ClFN5O3
• Molecular Weight: 548.02 g/mol
• Exact Mass: 547.18
• IUPAC Name: N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-3-methylbut-2-enamide
• SMILES: CC(C)=CC(=O)NCCC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
• InChI: InChI=1S/C29H27ClFN5O3/c1-18(2)12-28(38)32-11-10-27(37)35-21-6-8-25-23(14-21)29(34-17-33-25)36-22-7-9-26(24(30)15-22)39-16-19-4-3-5-20(31)13-19/h3-9,12-15,17H,10-11,16H2,1-2H3,(H,32,38)(H,35,37)(H,33,34,36)
• InChIKey: CRPLWIBDPXMRPD-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 105.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.02
LogP ≤ 5	6.16
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-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-3-methylbut-2-enamide?

The IUPAC name of N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-3-methylbut-2-enamide (CID 11562990) is N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-3-methylbut-2-enamide.

What is the SMILES notation for N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-3-methylbut-2-enamide?

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

What is the InChIKey of N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-3-methylbut-2-enamide?

The InChIKey is CRPLWIBDPXMRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN5O3/c1-18(2)12-28(38)32-11-10-27(37)35-21-6-8-25-23(14-21)29(34-17-33-25)36-22-7-9-26(24(30)15-22)39-16-19-4-3-5-20(31)13-19/h3-9,12-15,17H,10-11,16H2,1-2H3,(H,32,38)(H,35,37)(H,33,34,36).

What are the key properties of N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-3-methylbut-2-enamide?

N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-3-methylbut-2-enamide has a molecular weight of 548.02 g/mol, XLogP of 6.16, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-3-methylbut-2-enamide is sourced from PubChem (CID 11562990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).