(E)-4-(azetidin-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-(1,4-dioxan-2-ylmethoxy)quinazolin-6-yl]but-2-enamide

C26H27ClFN5O4 — CID 146412034

About (E)-4-(azetidin-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-(1,4-dioxan-2-ylmethoxy)quinazolin-6-yl]but-2-enamide

(E)-4-(azetidin-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-(1,4-dioxan-2-ylmethoxy)quinazolin-6-yl]but-2-enamide (PubChem CID 146412034) has the molecular formula C26H27ClFN5O4 and a molecular weight of 527.98 g/mol. Its IUPAC name is (E)-4-(azetidin-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-(1,4-dioxan-2-ylmethoxy)quinazolin-6-yl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(azetidin-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-(1,4-dioxan-2-ylmethoxy)quinazolin-6-yl]but-2-enamide
• PubChem CID: 146412034
• Molecular Formula: C26H27ClFN5O4
• Molecular Weight: 527.98 g/mol
• Exact Mass: 527.17
• IUPAC Name: (E)-4-(azetidin-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-(1,4-dioxan-2-ylmethoxy)quinazolin-6-yl]but-2-enamide
• SMILES: O=C(/C=C/CN1CCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1COCCO1
• InChI: InChI=1S/C26H27ClFN5O4/c27-20-11-17(4-5-21(20)28)31-26-19-12-23(32-25(34)3-1-6-33-7-2-8-33)24(13-22(19)29-16-30-26)37-15-18-14-35-9-10-36-18/h1,3-5,11-13,16,18H,2,6-10,14-15H2,(H,32,34)(H,29,30,31)/b3-1+
• InChIKey: VGMBMGASIDHUTJ-HNQUOIGGSA-N
• XLogP: 4.16
• TPSA: 97.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.98
LogP ≤ 5	4.16
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)-4-(azetidin-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-(1,4-dioxan-2-ylmethoxy)quinazolin-6-yl]but-2-enamide?

The IUPAC name of (E)-4-(azetidin-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-(1,4-dioxan-2-ylmethoxy)quinazolin-6-yl]but-2-enamide (CID 146412034) is (E)-4-(azetidin-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-(1,4-dioxan-2-ylmethoxy)quinazolin-6-yl]but-2-enamide.

What is the SMILES notation for (E)-4-(azetidin-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-(1,4-dioxan-2-ylmethoxy)quinazolin-6-yl]but-2-enamide?

The canonical SMILES for (E)-4-(azetidin-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-(1,4-dioxan-2-ylmethoxy)quinazolin-6-yl]but-2-enamide is O=C(/C=C/CN1CCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1COCCO1.

What is the InChIKey of (E)-4-(azetidin-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-(1,4-dioxan-2-ylmethoxy)quinazolin-6-yl]but-2-enamide?

The InChIKey is VGMBMGASIDHUTJ-HNQUOIGGSA-N. The full InChI is InChI=1S/C26H27ClFN5O4/c27-20-11-17(4-5-21(20)28)31-26-19-12-23(32-25(34)3-1-6-33-7-2-8-33)24(13-22(19)29-16-30-26)37-15-18-14-35-9-10-36-18/h1,3-5,11-13,16,18H,2,6-10,14-15H2,(H,32,34)(H,29,30,31)/b3-1+.

What are the key properties of (E)-4-(azetidin-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-(1,4-dioxan-2-ylmethoxy)quinazolin-6-yl]but-2-enamide?

(E)-4-(azetidin-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-(1,4-dioxan-2-ylmethoxy)quinazolin-6-yl]but-2-enamide has a molecular weight of 527.98 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(azetidin-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-(1,4-dioxan-2-ylmethoxy)quinazolin-6-yl]but-2-enamide is sourced from PubChem (CID 146412034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).