3-[2-[2-[2-[2-[2-[2-[4-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide

C54H67ClFN9O12S — CID 167171856

IUPAC3-[2-[2-[2-[2-[2-[2-[4-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC(N2CCN(C(=O)COCCOCCOCCOCCOCCSc3cccc(C(=O)N(C)C4CCC(=O)NC4=O)c3C=O)CC2)CC1
InChIInChI=1S/C54H67ClFN9O12S/c1-62(46-10-11-50(68)61-53(46)70)54(71)39-5-3-6-48(41(39)34-66)78-30-29-76-26-25-74-22-21-73-23-24-75-27-28-77-35-51(69)65-19-17-64(18-20-65)38-12-15-63(16-13-38)14-4-7-49(67)60-45-32-40-44(33-47(45)72-2)57-36-58-52(40)59-37-8-9-43(56)42(55)31-37/h3-9,31-34,36,38,46H,10-30,35H2,1-2H3,(H,60,67)(H,57,58,59)(H,61,68,70)/b7-4+
InChIKeyBIPPPYDNDLALSD-QPJJXVBHSA-N
MW1120.70 g/mol
LogP4.84
Rot. Bonds29

About 3-[2-[2-[2-[2-[2-[2-[4-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide

3-[2-[2-[2-[2-[2-[2-[4-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide (PubChem CID 167171856) has the molecular formula C54H67ClFN9O12S and a molecular weight of 1120.70 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[2-[4-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[2-[2-[4-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide
PubChem CID167171856
Molecular FormulaC54H67ClFN9O12S
Molecular Weight1120.70 g/mol
Exact Mass1119.43
IUPAC Name3-[2-[2-[2-[2-[2-[2-[4-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC(N2CCN(C(=O)COCCOCCOCCOCCOCCSc3cccc(C(=O)N(C)C4CCC(=O)NC4=O)c3C=O)CC2)CC1
InChIInChI=1S/C54H67ClFN9O12S/c1-62(46-10-11-50(68)61-53(46)70)54(71)39-5-3-6-48(41(39)34-66)78-30-29-76-26-25-74-22-21-73-23-24-75-27-28-77-35-51(69)65-19-17-64(18-20-65)38-12-15-63(16-13-38)14-4-7-49(67)60-45-32-40-44(33-47(45)72-2)57-36-58-52(40)59-37-8-9-43(56)42(55)31-37/h3-9,31-34,36,38,46H,10-30,35H2,1-2H3,(H,60,67)(H,57,58,59)(H,61,68,70)/b7-4+
InChIKeyBIPPPYDNDLALSD-QPJJXVBHSA-N
XLogP4.84
TPSA232.63 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001120.70
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[2-[2-[2-[2-[4-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide
CID 155777991
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]acetyl]piperazin-1-yl]but-2-enamide
CID 158353385
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]but-2-enamide
CID 155777959
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetyl]piperazin-1-yl]but-2-enamide
CID 165376624
N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide
CID 155778026
N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide
CID 155777849
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]piperidin-1-yl]but-2-enamide
CID 155777978
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]piperidin-1-yl]but-2-enamide
CID 155778007
N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide
CID 155777955
N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylacetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide
CID 155777843
4-(azepan-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 66584216
(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 122235868

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[2-[4-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide?
The IUPAC name of 3-[2-[2-[2-[2-[2-[2-[4-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide (CID 167171856) is 3-[2-[2-[2-[2-[2-[2-[4-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide.
What is the SMILES notation for 3-[2-[2-[2-[2-[2-[2-[4-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide?
The canonical SMILES for 3-[2-[2-[2-[2-[2-[2-[4-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC(N2CCN(C(=O)COCCOCCOCCOCCOCCSc3cccc(C(=O)N(C)C4CCC(=O)NC4=O)c3C=O)CC2)CC1.
What is the InChIKey of 3-[2-[2-[2-[2-[2-[2-[4-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide?
The InChIKey is BIPPPYDNDLALSD-QPJJXVBHSA-N. The full InChI is InChI=1S/C54H67ClFN9O12S/c1-62(46-10-11-50(68)61-53(46)70)54(71)39-5-3-6-48(41(39)34-66)78-30-29-76-26-25-74-22-21-73-23-24-75-27-28-77-35-51(69)65-19-17-64(18-20-65)38-12-15-63(16-13-38)14-4-7-49(67)60-45-32-40-44(33-47(45)72-2)57-36-58-52(40)59-37-8-9-43(56)42(55)31-37/h3-9,31-34,36,38,46H,10-30,35H2,1-2H3,(H,60,67)(H,57,58,59)(H,61,68,70)/b7-4+.
What are the key properties of 3-[2-[2-[2-[2-[2-[2-[4-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide?
3-[2-[2-[2-[2-[2-[2-[4-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide has a molecular weight of 1120.70 g/mol, XLogP of 4.84, 29 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[2-[2-[4-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide is sourced from PubChem (CID 167171856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).