(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-[2-(methoxymethyl)azetidin-1-yl]but-2-enamide

C27H29ClFN5O4 — CID 87056632

About (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-[2-(methoxymethyl)azetidin-1-yl]but-2-enamide

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-[2-(methoxymethyl)azetidin-1-yl]but-2-enamide (PubChem CID 87056632) has the molecular formula C27H29ClFN5O4 and a molecular weight of 542.01 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-[2-(methoxymethyl)azetidin-1-yl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-[2-(methoxymethyl)azetidin-1-yl]but-2-enamide
• PubChem CID: 87056632
• Molecular Formula: C27H29ClFN5O4
• Molecular Weight: 542.01 g/mol
• Exact Mass: 541.19
• IUPAC Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-[2-(methoxymethyl)azetidin-1-yl]but-2-enamide
• SMILES: COCC1CCN1C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
• InChI: InChI=1S/C27H29ClFN5O4/c1-36-14-18-6-9-34(18)8-2-3-26(35)33-24-12-20-23(13-25(24)38-19-7-10-37-15-19)30-16-31-27(20)32-17-4-5-22(29)21(28)11-17/h2-5,11-13,16,18-19H,6-10,14-15H2,1H3,(H,33,35)(H,30,31,32)/b3-2+/t18?,19-/m0/s1
• InChIKey: OVKAWEPHUVGRCJ-SQMXEVSSSA-N
• XLogP: 4.55
• TPSA: 97.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.01
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-[2-(methoxymethyl)azetidin-1-yl]but-2-enamide?

The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-[2-(methoxymethyl)azetidin-1-yl]but-2-enamide (CID 87056632) is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-[2-(methoxymethyl)azetidin-1-yl]but-2-enamide.

What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-[2-(methoxymethyl)azetidin-1-yl]but-2-enamide?

The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-[2-(methoxymethyl)azetidin-1-yl]but-2-enamide is COCC1CCN1C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1.

What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-[2-(methoxymethyl)azetidin-1-yl]but-2-enamide?

The InChIKey is OVKAWEPHUVGRCJ-SQMXEVSSSA-N. The full InChI is InChI=1S/C27H29ClFN5O4/c1-36-14-18-6-9-34(18)8-2-3-26(35)33-24-12-20-23(13-25(24)38-19-7-10-37-15-19)30-16-31-27(20)32-17-4-5-22(29)21(28)11-17/h2-5,11-13,16,18-19H,6-10,14-15H2,1H3,(H,33,35)(H,30,31,32)/b3-2+/t18?,19-/m0/s1.

What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-[2-(methoxymethyl)azetidin-1-yl]but-2-enamide?

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-[2-(methoxymethyl)azetidin-1-yl]but-2-enamide has a molecular weight of 542.01 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-[2-(methoxymethyl)azetidin-1-yl]but-2-enamide is sourced from PubChem (CID 87056632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).