N-[4-(3-chloro-4-fluoroanilino)-7-[3-[(2R)-2-methyl-6-oxomorpholin-4-yl]propoxy]quinazolin-6-yl]prop-2-enamide

C25H25ClFN5O4 — CID 10186028

About N-[4-(3-chloro-4-fluoroanilino)-7-[3-[(2R)-2-methyl-6-oxomorpholin-4-yl]propoxy]quinazolin-6-yl]prop-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-[3-[(2R)-2-methyl-6-oxomorpholin-4-yl]propoxy]quinazolin-6-yl]prop-2-enamide (PubChem CID 10186028) has the molecular formula C25H25ClFN5O4 and a molecular weight of 513.96 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-[3-[(2R)-2-methyl-6-oxomorpholin-4-yl]propoxy]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-[3-[(2R)-2-methyl-6-oxomorpholin-4-yl]propoxy]quinazolin-6-yl]prop-2-enamide
• PubChem CID: 10186028
• Molecular Formula: C25H25ClFN5O4
• Molecular Weight: 513.96 g/mol
• Exact Mass: 513.16
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-[3-[(2R)-2-methyl-6-oxomorpholin-4-yl]propoxy]quinazolin-6-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CC(=O)O[C@H](C)C1
• InChI: InChI=1S/C25H25ClFN5O4/c1-3-23(33)31-21-10-17-20(28-14-29-25(17)30-16-5-6-19(27)18(26)9-16)11-22(21)35-8-4-7-32-12-15(2)36-24(34)13-32/h3,5-6,9-11,14-15H,1,4,7-8,12-13H2,2H3,(H,31,33)(H,28,29,30)/t15-/m1/s1
• InChIKey: MJMMOWCGOVZQER-OAHLLOKOSA-N
• XLogP: 4.31
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.96
LogP ≤ 5	4.31
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-fluoroanilino)-7-[3-[(2R)-2-methyl-6-oxomorpholin-4-yl]propoxy]quinazolin-6-yl]prop-2-enamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[3-[(2R)-2-methyl-6-oxomorpholin-4-yl]propoxy]quinazolin-6-yl]prop-2-enamide (CID 10186028) is N-[4-(3-chloro-4-fluoroanilino)-7-[3-[(2R)-2-methyl-6-oxomorpholin-4-yl]propoxy]quinazolin-6-yl]prop-2-enamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-[3-[(2R)-2-methyl-6-oxomorpholin-4-yl]propoxy]quinazolin-6-yl]prop-2-enamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-[3-[(2R)-2-methyl-6-oxomorpholin-4-yl]propoxy]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CC(=O)O[C@H](C)C1.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-[3-[(2R)-2-methyl-6-oxomorpholin-4-yl]propoxy]quinazolin-6-yl]prop-2-enamide?

The InChIKey is MJMMOWCGOVZQER-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H25ClFN5O4/c1-3-23(33)31-21-10-17-20(28-14-29-25(17)30-16-5-6-19(27)18(26)9-16)11-22(21)35-8-4-7-32-12-15(2)36-24(34)13-32/h3,5-6,9-11,14-15H,1,4,7-8,12-13H2,2H3,(H,31,33)(H,28,29,30)/t15-/m1/s1.

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-[3-[(2R)-2-methyl-6-oxomorpholin-4-yl]propoxy]quinazolin-6-yl]prop-2-enamide?

N-[4-(3-chloro-4-fluoroanilino)-7-[3-[(2R)-2-methyl-6-oxomorpholin-4-yl]propoxy]quinazolin-6-yl]prop-2-enamide has a molecular weight of 513.96 g/mol, XLogP of 4.31, 9 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-fluoroanilino)-7-[3-[(2R)-2-methyl-6-oxomorpholin-4-yl]propoxy]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 10186028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).