(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

C21H19ClF3N5O2 — CID 71613550

IUPAC(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC(F)F
InChIInChI=1S/C21H19ClF3N5O2/c1-30(2)7-3-4-19(31)29-17-9-13-16(10-18(17)32-21(24)25)26-11-27-20(13)28-12-5-6-15(23)14(22)8-12/h3-6,8-11,21H,7H2,1-2H3,(H,29,31)(H,26,27,28)/b4-3+
InChIKeyQPACRWFSFWQNOZ-ONEGZZNKSA-N
MW465.86 g/mol
LogP4.82
Rot. Bonds8

About (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 71613550) has the molecular formula C21H19ClF3N5O2 and a molecular weight of 465.86 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID71613550
Molecular FormulaC21H19ClF3N5O2
Molecular Weight465.86 g/mol
Exact Mass465.12
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC(F)F
InChIInChI=1S/C21H19ClF3N5O2/c1-30(2)7-3-4-19(31)29-17-9-13-16(10-18(17)32-21(24)25)26-11-27-20(13)28-12-5-6-15(23)14(22)8-12/h3-6,8-11,21H,7H2,1-2H3,(H,29,31)(H,26,27,28)/b4-3+
InChIKeyQPACRWFSFWQNOZ-ONEGZZNKSA-N
XLogP4.82
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.86
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 71613550) is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC(F)F.
What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is QPACRWFSFWQNOZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C21H19ClF3N5O2/c1-30(2)7-3-4-19(31)29-17-9-13-16(10-18(17)32-21(24)25)26-11-27-20(13)28-12-5-6-15(23)14(22)8-12/h3-6,8-11,21H,7H2,1-2H3,(H,29,31)(H,26,27,28)/b4-3+.
What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 465.86 g/mol, XLogP of 4.82, 8 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-(difluoromethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 71613550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).