ethyl 2-[[(E)-4-[[4-(3-cyanoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate

C25H26N6O4 — CID 22270063

IUPACethyl 2-[[(E)-4-[[4-(3-cyanoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C/C=C/C(=O)Nc1cc2c(Nc3cccc(C#N)c3)ncnc2cc1OC
InChIInChI=1S/C25H26N6O4/c1-4-35-24(33)15-31(2)10-6-9-23(32)30-21-12-19-20(13-22(21)34-3)27-16-28-25(19)29-18-8-5-7-17(11-18)14-26/h5-9,11-13,16H,4,10,15H2,1-3H3,(H,30,32)(H,27,28,29)/b9-6+
InChIKeyPVPDMZSNHVZDSB-RMKNXTFCSA-N
MW474.52 g/mol
LogP3.24
Rot. Bonds10

About ethyl 2-[[(E)-4-[[4-(3-cyanoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate

ethyl 2-[[(E)-4-[[4-(3-cyanoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate (PubChem CID 22270063) has the molecular formula C25H26N6O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is ethyl 2-[[(E)-4-[[4-(3-cyanoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-4-[[4-(3-cyanoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
PubChem CID22270063
Molecular FormulaC25H26N6O4
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC Nameethyl 2-[[(E)-4-[[4-(3-cyanoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C/C=C/C(=O)Nc1cc2c(Nc3cccc(C#N)c3)ncnc2cc1OC
InChIInChI=1S/C25H26N6O4/c1-4-35-24(33)15-31(2)10-6-9-23(32)30-21-12-19-20(13-22(21)34-3)27-16-28-25(19)29-18-8-5-7-17(11-18)14-26/h5-9,11-13,16H,4,10,15H2,1-3H3,(H,30,32)(H,27,28,29)/b9-6+
InChIKeyPVPDMZSNHVZDSB-RMKNXTFCSA-N
XLogP3.24
TPSA129.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(E)-4-[[4-(3-cyanoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate with MolForge

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Related Compounds

ethyl 2-[[4-[[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 67024464
cyclopropylmethyl 2-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 54148841
ethyl 2-[[(E)-6-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-6-oxohex-4-enyl]-methylamino]acetate
CID 22270189
ethyl 2-[[(E)-4-[[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 22270208
ethyl 2-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 54202462
(E)-4-bromo-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 22269894
methyl 2-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl-methylamino]acetate
CID 22269988
ethyl 3-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-ynyl]-methylamino]propanoate
CID 22269934
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[[2-(hydroxymethyl)cyclopropyl]methyl-methylamino]but-2-enamide
CID 123361275
(E)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 11691761
4-cyano-N-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]benzamide
CID 22732246
propyl 2-[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]but-2-enoyl-methylamino]acetate
CID 70206753

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-4-[[4-(3-cyanoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[(E)-4-[[4-(3-cyanoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate (CID 22270063) is ethyl 2-[[(E)-4-[[4-(3-cyanoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[(E)-4-[[4-(3-cyanoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[(E)-4-[[4-(3-cyanoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate is CCOC(=O)CN(C)C/C=C/C(=O)Nc1cc2c(Nc3cccc(C#N)c3)ncnc2cc1OC.
What is the InChIKey of ethyl 2-[[(E)-4-[[4-(3-cyanoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate?
The InChIKey is PVPDMZSNHVZDSB-RMKNXTFCSA-N. The full InChI is InChI=1S/C25H26N6O4/c1-4-35-24(33)15-31(2)10-6-9-23(32)30-21-12-19-20(13-22(21)34-3)27-16-28-25(19)29-18-8-5-7-17(11-18)14-26/h5-9,11-13,16H,4,10,15H2,1-3H3,(H,30,32)(H,27,28,29)/b9-6+.
What are the key properties of ethyl 2-[[(E)-4-[[4-(3-cyanoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate?
ethyl 2-[[(E)-4-[[4-(3-cyanoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate has a molecular weight of 474.52 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-4-[[4-(3-cyanoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate is sourced from PubChem (CID 22270063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).