ethyl 2-[[4-[[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate

C25H29N5O4 — CID 67024464

IUPACethyl 2-[[4-[[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)CC=CC(=O)Nc1cc2c(Nc3cccc(C)c3)ncnc2cc1OC
InChIInChI=1S/C25H29N5O4/c1-5-34-24(32)15-30(3)11-7-10-23(31)29-21-13-19-20(14-22(21)33-4)26-16-27-25(19)28-18-9-6-8-17(2)12-18/h6-10,12-14,16H,5,11,15H2,1-4H3,(H,29,31)(H,26,27,28)
InChIKeyPFFGFUUYDWQGJV-UHFFFAOYSA-N
MW463.54 g/mol
LogP3.68
Rot. Bonds10

About ethyl 2-[[4-[[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate

ethyl 2-[[4-[[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate (PubChem CID 67024464) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is ethyl 2-[[4-[[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
PubChem CID67024464
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Nameethyl 2-[[4-[[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)CC=CC(=O)Nc1cc2c(Nc3cccc(C)c3)ncnc2cc1OC
InChIInChI=1S/C25H29N5O4/c1-5-34-24(32)15-30(3)11-7-10-23(31)29-21-13-19-20(14-22(21)33-4)26-16-27-25(19)28-18-9-6-8-17(2)12-18/h6-10,12-14,16H,5,11,15H2,1-4H3,(H,29,31)(H,26,27,28)
InChIKeyPFFGFUUYDWQGJV-UHFFFAOYSA-N
XLogP3.68
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[[4-[[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[(E)-4-[[4-(3-cyanoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 22270063
ethyl 2-[[(E)-6-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-6-oxohex-4-enyl]-methylamino]acetate
CID 22270189
cyclopropylmethyl 2-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 54148841
ethyl 2-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 54202462
ethyl 2-[[(E)-4-[[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 22270208
(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
(E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide
CID 71215453
ethyl 3-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-ynyl]-methylamino]propanoate
CID 22269934
(E)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 11691761
propyl 2-[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]but-2-enoyl-methylamino]acetate
CID 70206753
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[[2-(hydroxymethyl)cyclopropyl]methyl-methylamino]but-2-enamide
CID 123361275

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[4-[[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate (CID 67024464) is ethyl 2-[[4-[[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[4-[[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[4-[[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate is CCOC(=O)CN(C)CC=CC(=O)Nc1cc2c(Nc3cccc(C)c3)ncnc2cc1OC.
What is the InChIKey of ethyl 2-[[4-[[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate?
The InChIKey is PFFGFUUYDWQGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-5-34-24(32)15-30(3)11-7-10-23(31)29-21-13-19-20(14-22(21)33-4)26-16-27-25(19)28-18-9-6-8-17(2)12-18/h6-10,12-14,16H,5,11,15H2,1-4H3,(H,29,31)(H,26,27,28).
What are the key properties of ethyl 2-[[4-[[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate?
ethyl 2-[[4-[[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate has a molecular weight of 463.54 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate is sourced from PubChem (CID 67024464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).