N-[4-(3-chloro-4-fluoroanilino)-7-[[1-(3-morpholin-4-ylpropyl)triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide

C₂₇H₂₈ClFN₈O₃ — CID 155542715

About N-[4-(3-chloro-4-fluoroanilino)-7-[[1-(3-morpholin-4-ylpropyl)triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-[[1-(3-morpholin-4-ylpropyl)triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide (PubChem CID 155542715) has the molecular formula C₂₇H₂₈ClFN₈O₃ and a molecular weight of 567.03 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-[[1-(3-morpholin-4-ylpropyl)triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-[[1-(3-morpholin-4-ylpropyl)triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide
• PubChem CID: 155542715
• Molecular Formula: C₂₇H₂₈ClFN₈O₃
• Molecular Weight: 567.03 g/mol
• Exact Mass: 566.20
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-[[1-(3-morpholin-4-ylpropyl)triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(CCCN2CCOCC2)nn1
• InChI: InChI=1S/C27H28ClFN8O3/c1-2-26(38)33-24-13-20-23(30-17-31-27(20)32-18-4-5-22(29)21(28)12-18)14-25(24)40-16-19-15-37(35-34-19)7-3-6-36-8-10-39-11-9-36/h2,4-5,12-15,17H,1,3,6-11,16H2,(H,33,38)(H,30,31,32)
• InChIKey: DFDUYVRHGNUQHL-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 119.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.03
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-fluoroanilino)-7-[[1-(3-morpholin-4-ylpropyl)triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[[1-(3-morpholin-4-ylpropyl)triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide (CID 155542715) is N-[4-(3-chloro-4-fluoroanilino)-7-[[1-(3-morpholin-4-ylpropyl)triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-[[1-(3-morpholin-4-ylpropyl)triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-[[1-(3-morpholin-4-ylpropyl)triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(CCCN2CCOCC2)nn1.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-[[1-(3-morpholin-4-ylpropyl)triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide?

The InChIKey is DFDUYVRHGNUQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN8O3/c1-2-26(38)33-24-13-20-23(30-17-31-27(20)32-18-4-5-22(29)21(28)12-18)14-25(24)40-16-19-15-37(35-34-19)7-3-6-36-8-10-39-11-9-36/h2,4-5,12-15,17H,1,3,6-11,16H2,(H,33,38)(H,30,31,32).

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-[[1-(3-morpholin-4-ylpropyl)triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide?

N-[4-(3-chloro-4-fluoroanilino)-7-[[1-(3-morpholin-4-ylpropyl)triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide has a molecular weight of 567.03 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-7-[[1-(3-morpholin-4-ylpropyl)triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 155542715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155542715 — identifiers, structure, computed properties (public domain)

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