(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-[(2R)-2-(methoxymethyl)azetidin-1-yl]but-2-enamide

C26H29ClFN5O4 — CID 86764908

About (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-[(2R)-2-(methoxymethyl)azetidin-1-yl]but-2-enamide

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-[(2R)-2-(methoxymethyl)azetidin-1-yl]but-2-enamide (PubChem CID 86764908) has the molecular formula C26H29ClFN5O4 and a molecular weight of 530.00 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-[(2R)-2-(methoxymethyl)azetidin-1-yl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-[(2R)-2-(methoxymethyl)azetidin-1-yl]but-2-enamide
• PubChem CID: 86764908
• Molecular Formula: C26H29ClFN5O4
• Molecular Weight: 530.00 g/mol
• Exact Mass: 529.19
• IUPAC Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-[(2R)-2-(methoxymethyl)azetidin-1-yl]but-2-enamide
• SMILES: COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CC[C@@H]1COC
• InChI: InChI=1S/C26H29ClFN5O4/c1-35-10-11-37-24-14-22-19(26(30-16-29-22)31-17-5-6-21(28)20(27)12-17)13-23(24)32-25(34)4-3-8-33-9-7-18(33)15-36-2/h3-6,12-14,16,18H,7-11,15H2,1-2H3,(H,32,34)(H,29,30,31)/b4-3+/t18-/m1/s1
• InChIKey: PCOFCPRYWPQQMW-OAJJDEHYSA-N
• XLogP: 4.41
• TPSA: 97.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.00
LogP ≤ 5	4.41
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 (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-[(2R)-2-(methoxymethyl)azetidin-1-yl]but-2-enamide?

The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-[(2R)-2-(methoxymethyl)azetidin-1-yl]but-2-enamide (CID 86764908) is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-[(2R)-2-(methoxymethyl)azetidin-1-yl]but-2-enamide.

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

The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-[(2R)-2-(methoxymethyl)azetidin-1-yl]but-2-enamide is COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CC[C@@H]1COC.

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

The InChIKey is PCOFCPRYWPQQMW-OAJJDEHYSA-N. The full InChI is InChI=1S/C26H29ClFN5O4/c1-35-10-11-37-24-14-22-19(26(30-16-29-22)31-17-5-6-21(28)20(27)12-17)13-23(24)32-25(34)4-3-8-33-9-7-18(33)15-36-2/h3-6,12-14,16,18H,7-11,15H2,1-2H3,(H,32,34)(H,29,30,31)/b4-3+/t18-/m1/s1.

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

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-[(2R)-2-(methoxymethyl)azetidin-1-yl]but-2-enamide has a molecular weight of 530.00 g/mol, XLogP of 4.41, 12 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-(2-methoxyethoxy)quinazolin-6-yl]-4-[(2R)-2-(methoxymethyl)azetidin-1-yl]but-2-enamide is sourced from PubChem (CID 86764908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).