ethyl 2-[4-[4-[[7-cyclopentyloxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazin-1-yl]acetate

C33H42N6O4 — CID 54492166

IUPACethyl 2-[4-[4-[[7-cyclopentyloxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CC=CC(=O)Nc2cc3c(N[C@H](C)c4ccccc4)ncnc3cc2OC2CCCC2)CC1
InChIInChI=1S/C33H42N6O4/c1-3-42-32(41)22-39-18-16-38(17-19-39)15-9-14-31(40)37-29-20-27-28(21-30(29)43-26-12-7-8-13-26)34-23-35-33(27)36-24(2)25-10-5-4-6-11-25/h4-6,9-11,14,20-21,23-24,26H,3,7-8,12-13,15-19,22H2,1-2H3,(H,37,40)(H,34,35,36)/t24-/m1/s1
InChIKeyXWMPORAIHQIJSL-XMMPIXPASA-N
MW586.74 g/mol
LogP4.80
Rot. Bonds12

About ethyl 2-[4-[4-[[7-cyclopentyloxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazin-1-yl]acetate

ethyl 2-[4-[4-[[7-cyclopentyloxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazin-1-yl]acetate (PubChem CID 54492166) has the molecular formula C33H42N6O4 and a molecular weight of 586.74 g/mol. Its IUPAC name is ethyl 2-[4-[4-[[7-cyclopentyloxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-[[7-cyclopentyloxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazin-1-yl]acetate
PubChem CID54492166
Molecular FormulaC33H42N6O4
Molecular Weight586.74 g/mol
Exact Mass586.33
IUPAC Nameethyl 2-[4-[4-[[7-cyclopentyloxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CC=CC(=O)Nc2cc3c(N[C@H](C)c4ccccc4)ncnc3cc2OC2CCCC2)CC1
InChIInChI=1S/C33H42N6O4/c1-3-42-32(41)22-39-18-16-38(17-19-39)15-9-14-31(40)37-29-20-27-28(21-30(29)43-26-12-7-8-13-26)34-23-35-33(27)36-24(2)25-10-5-4-6-11-25/h4-6,9-11,14,20-21,23-24,26H,3,7-8,12-13,15-19,22H2,1-2H3,(H,37,40)(H,34,35,36)/t24-/m1/s1
InChIKeyXWMPORAIHQIJSL-XMMPIXPASA-N
XLogP4.80
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.74
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[4-[[7-cyclopentyloxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazin-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

N-[7-cyclopentyloxy-4-(1-phenylethylamino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide
CID 66936910
(E)-N-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]-4-[(3S)-3-methyl-2-oxomorpholin-4-yl]but-2-enamide
CID 70040116
4-[bis(2-methoxyethyl)amino]-N-[7-(cyclopropylmethoxy)-4-(1-phenylethylamino)quinazolin-6-yl]but-2-enamide
CID 66627956
ethyl 3-[4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazin-1-yl]propanoate
CID 22270073
methyl 1-[1-[4-(1-phenylethylamino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutyl]piperidine-2-carboxylate
CID 56974187
tert-butyl 2-[2-hydroxypropyl-[4-[[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]amino]acetate
CID 70039628
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxan-4-yloxy)quinazolin-6-yl]-4-(1,4-oxazepan-4-yl)but-2-enamide
CID 58865003
ethyl 2-[4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enoyl]piperazin-1-yl]acetate
CID 22270114
ethyl 2-[4-[2-[4-(3-bromoanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]acetate
CID 54149290
(E)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 11691761
N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 78107854
ethyl 2-[4-[3-[4-(3-methylanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate
CID 22270177

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[[7-cyclopentyloxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[4-[[7-cyclopentyloxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazin-1-yl]acetate (CID 54492166) is ethyl 2-[4-[4-[[7-cyclopentyloxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-[[7-cyclopentyloxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[4-[[7-cyclopentyloxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(CC=CC(=O)Nc2cc3c(N[C@H](C)c4ccccc4)ncnc3cc2OC2CCCC2)CC1.
What is the InChIKey of ethyl 2-[4-[4-[[7-cyclopentyloxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazin-1-yl]acetate?
The InChIKey is XWMPORAIHQIJSL-XMMPIXPASA-N. The full InChI is InChI=1S/C33H42N6O4/c1-3-42-32(41)22-39-18-16-38(17-19-39)15-9-14-31(40)37-29-20-27-28(21-30(29)43-26-12-7-8-13-26)34-23-35-33(27)36-24(2)25-10-5-4-6-11-25/h4-6,9-11,14,20-21,23-24,26H,3,7-8,12-13,15-19,22H2,1-2H3,(H,37,40)(H,34,35,36)/t24-/m1/s1.
What are the key properties of ethyl 2-[4-[4-[[7-cyclopentyloxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazin-1-yl]acetate?
ethyl 2-[4-[4-[[7-cyclopentyloxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazin-1-yl]acetate has a molecular weight of 586.74 g/mol, XLogP of 4.80, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-[[7-cyclopentyloxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazin-1-yl]acetate is sourced from PubChem (CID 54492166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).