(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-[(5S,6R)-1-methyl-3-oxabicyclo[3.1.0]hexan-6-yl]ethynyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

C₂₈H₂₇ClFN₅O₂ — CID 134527521

About (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-[(5S,6R)-1-methyl-3-oxabicyclo[3.1.0]hexan-6-yl]ethynyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-[(5S,6R)-1-methyl-3-oxabicyclo[3.1.0]hexan-6-yl]ethynyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 134527521) has the molecular formula C₂₈H₂₇ClFN₅O₂ and a molecular weight of 520.01 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-[(5S,6R)-1-methyl-3-oxabicyclo[3.1.0]hexan-6-yl]ethynyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-[(5S,6R)-1-methyl-3-oxabicyclo[3.1.0]hexan-6-yl]ethynyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 134527521
• Molecular Formula: C₂₈H₂₇ClFN₅O₂
• Molecular Weight: 520.01 g/mol
• Exact Mass: 519.18
• IUPAC Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-[(5S,6R)-1-methyl-3-oxabicyclo[3.1.0]hexan-6-yl]ethynyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
• SMILES: CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#C[C@H]1[C@@H]2COCC12C
• InChI: InChI=1S/C28H27ClFN5O2/c1-28-15-37-14-21(28)20(28)8-6-17-11-25-19(13-24(17)34-26(36)5-4-10-35(2)3)27(32-16-31-25)33-18-7-9-23(30)22(29)12-18/h4-5,7,9,11-13,16,20-21H,10,14-15H2,1-3H3,(H,34,36)(H,31,32,33)/b5-4+/t20-,21-,28?/m0/s1
• InChIKey: OKFOMELUJOCZRP-IRIMPHICSA-N
• XLogP: 4.86
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.01
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-[(5S,6R)-1-methyl-3-oxabicyclo[3.1.0]hexan-6-yl]ethynyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-[(5S,6R)-1-methyl-3-oxabicyclo[3.1.0]hexan-6-yl]ethynyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 134527521) is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-[(5S,6R)-1-methyl-3-oxabicyclo[3.1.0]hexan-6-yl]ethynyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-[(5S,6R)-1-methyl-3-oxabicyclo[3.1.0]hexan-6-yl]ethynyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-[(5S,6R)-1-methyl-3-oxabicyclo[3.1.0]hexan-6-yl]ethynyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#C[C@H]1[C@@H]2COCC12C.

What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-[(5S,6R)-1-methyl-3-oxabicyclo[3.1.0]hexan-6-yl]ethynyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?

The InChIKey is OKFOMELUJOCZRP-IRIMPHICSA-N. The full InChI is InChI=1S/C28H27ClFN5O2/c1-28-15-37-14-21(28)20(28)8-6-17-11-25-19(13-24(17)34-26(36)5-4-10-35(2)3)27(32-16-31-25)33-18-7-9-23(30)22(29)12-18/h4-5,7,9,11-13,16,20-21H,10,14-15H2,1-3H3,(H,34,36)(H,31,32,33)/b5-4+/t20-,21-,28?/m0/s1.

What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-[(5S,6R)-1-methyl-3-oxabicyclo[3.1.0]hexan-6-yl]ethynyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-[(5S,6R)-1-methyl-3-oxabicyclo[3.1.0]hexan-6-yl]ethynyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 520.01 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-[(5S,6R)-1-methyl-3-oxabicyclo[3.1.0]hexan-6-yl]ethynyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 134527521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134527521 — identifiers, structure, computed properties (public domain)

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