N-[[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]furan-2-yl]methyl]prop-2-enamide

C22H16ClFN4O2 — CID 71571615

IUPACN-[[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]furan-2-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)o1
InChIInChI=1S/C22H16ClFN4O2/c1-2-21(29)25-11-15-5-8-20(30-15)13-3-7-19-16(9-13)22(27-12-26-19)28-14-4-6-18(24)17(23)10-14/h2-10,12H,1,11H2,(H,25,29)(H,26,27,28)
InChIKeyXFEKPXPANDSUDM-UHFFFAOYSA-N
MW422.85 g/mol
LogP5.23
Rot. Bonds6

About N-[[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]furan-2-yl]methyl]prop-2-enamide

N-[[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]furan-2-yl]methyl]prop-2-enamide (PubChem CID 71571615) has the molecular formula C22H16ClFN4O2 and a molecular weight of 422.85 g/mol. Its IUPAC name is N-[[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]furan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]furan-2-yl]methyl]prop-2-enamide
PubChem CID71571615
Molecular FormulaC22H16ClFN4O2
Molecular Weight422.85 g/mol
Exact Mass422.09
IUPAC NameN-[[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]furan-2-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)o1
InChIInChI=1S/C22H16ClFN4O2/c1-2-21(29)25-11-15-5-8-20(30-15)13-3-7-19-16(9-13)22(27-12-26-19)28-14-4-6-18(24)17(23)10-14/h2-10,12H,1,11H2,(H,25,29)(H,26,27,28)
InChIKeyXFEKPXPANDSUDM-UHFFFAOYSA-N
XLogP5.23
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.85
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]furan-2-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]furan-2-yl]methyl]prop-2-enamide (CID 71571615) is N-[[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]furan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]furan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]furan-2-yl]methyl]prop-2-enamide is C=CC(=O)NCc1ccc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)o1.
What is the InChIKey of N-[[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]furan-2-yl]methyl]prop-2-enamide?
The InChIKey is XFEKPXPANDSUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN4O2/c1-2-21(29)25-11-15-5-8-20(30-15)13-3-7-19-16(9-13)22(27-12-26-19)28-14-4-6-18(24)17(23)10-14/h2-10,12H,1,11H2,(H,25,29)(H,26,27,28).
What are the key properties of N-[[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]furan-2-yl]methyl]prop-2-enamide?
N-[[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]furan-2-yl]methyl]prop-2-enamide has a molecular weight of 422.85 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]furan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 71571615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).