(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide

C24H24ClF2N5O2 — CID 71244643

IUPAC(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN1CCCCC1
InChIInChI=1S/C24H24ClF2N5O2/c1-34-22-13-20-16(23(29-14-28-20)30-15-5-6-18(26)17(25)11-15)12-21(22)31-24(33)19(27)7-10-32-8-3-2-4-9-32/h5-7,11-14H,2-4,8-10H2,1H3,(H,31,33)(H,28,29,30)/b19-7-
InChIKeyZDRUKZASWZMRRR-GXHLCREISA-N
MW487.94 g/mol
LogP5.45
Rot. Bonds7

About (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide

(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide (PubChem CID 71244643) has the molecular formula C24H24ClF2N5O2 and a molecular weight of 487.94 g/mol. Its IUPAC name is (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide.

Molecular Properties

Compound Name(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide
PubChem CID71244643
Molecular FormulaC24H24ClF2N5O2
Molecular Weight487.94 g/mol
Exact Mass487.16
IUPAC Name(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN1CCCCC1
InChIInChI=1S/C24H24ClF2N5O2/c1-34-22-13-20-16(23(29-14-28-20)30-15-5-6-18(26)17(25)11-15)12-21(22)31-24(33)19(27)7-10-32-8-3-2-4-9-32/h5-7,11-14H,2-4,8-10H2,1H3,(H,31,33)(H,28,29,30)/b19-7-
InChIKeyZDRUKZASWZMRRR-GXHLCREISA-N
XLogP5.45
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.94
LogP ≤ 55.45
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 (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide?
The IUPAC name of (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide (CID 71244643) is (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide.
What is the SMILES notation for (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide?
The canonical SMILES for (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN1CCCCC1.
What is the InChIKey of (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide?
The InChIKey is ZDRUKZASWZMRRR-GXHLCREISA-N. The full InChI is InChI=1S/C24H24ClF2N5O2/c1-34-22-13-20-16(23(29-14-28-20)30-15-5-6-18(26)17(25)11-15)12-21(22)31-24(33)19(27)7-10-32-8-3-2-4-9-32/h5-7,11-14H,2-4,8-10H2,1H3,(H,31,33)(H,28,29,30)/b19-7-.
What are the key properties of (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide?
(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide has a molecular weight of 487.94 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide is sourced from PubChem (CID 71244643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).