(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dipropylamino)but-2-enamide

C24H28BrN5O — CID 5328971

IUPAC(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dipropylamino)but-2-enamide
SMILESCCCN(C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)CCC
InChIInChI=1S/C24H28BrN5O/c1-3-12-30(13-4-2)14-6-9-23(31)28-20-10-11-22-21(16-20)24(27-17-26-22)29-19-8-5-7-18(25)15-19/h5-11,15-17H,3-4,12-14H2,1-2H3,(H,28,31)(H,26,27,29)/b9-6+
InChIKeyBLCWDFQAJUMTGJ-RMKNXTFCSA-N
MW482.43 g/mol
LogP5.75
Rot. Bonds10

About (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dipropylamino)but-2-enamide

(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dipropylamino)but-2-enamide (PubChem CID 5328971) has the molecular formula C24H28BrN5O and a molecular weight of 482.43 g/mol. Its IUPAC name is (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dipropylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dipropylamino)but-2-enamide
PubChem CID5328971
Molecular FormulaC24H28BrN5O
Molecular Weight482.43 g/mol
Exact Mass481.15
IUPAC Name(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dipropylamino)but-2-enamide
SMILESCCCN(C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)CCC
InChIInChI=1S/C24H28BrN5O/c1-3-12-30(13-4-2)14-6-9-23(31)28-20-10-11-22-21(16-20)24(27-17-26-22)29-19-8-5-7-18(25)15-19/h5-11,15-17H,3-4,12-14H2,1-2H3,(H,28,31)(H,26,27,29)/b9-6+
InChIKeyBLCWDFQAJUMTGJ-RMKNXTFCSA-N
XLogP5.75
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.43
LogP ≤ 55.75
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 (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dipropylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dipropylamino)but-2-enamide (CID 5328971) is (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dipropylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dipropylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dipropylamino)but-2-enamide is CCCN(C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)CCC.
What is the InChIKey of (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dipropylamino)but-2-enamide?
The InChIKey is BLCWDFQAJUMTGJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C24H28BrN5O/c1-3-12-30(13-4-2)14-6-9-23(31)28-20-10-11-22-21(16-20)24(27-17-26-22)29-19-8-5-7-18(25)15-19/h5-11,15-17H,3-4,12-14H2,1-2H3,(H,28,31)(H,26,27,29)/b9-6+.
What are the key properties of (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dipropylamino)but-2-enamide?
(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dipropylamino)but-2-enamide has a molecular weight of 482.43 g/mol, XLogP of 5.75, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dipropylamino)but-2-enamide is sourced from PubChem (CID 5328971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).