(E)-N-[4-[3-[3-[[(E)-4-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]prop-1-ynyl]anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

C57H60ClFN10O7 — CID 129280962

IUPAC(E)-N-[4-[3-[3-[[(E)-4-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]prop-1-ynyl]anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCCOCCOc1cc2ncnc(Nc3cccc(C#CCN(C)C/C=C/C(=O)Nc4cc5c(Nc6ccc(OCc7cccc(F)c7)c(Cl)c6)ncnc5cc4OCCOCC)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C57H60ClFN10O7/c1-6-72-25-27-74-52-34-47-44(32-49(52)66-54(70)18-11-22-68(3)4)56(62-37-60-47)64-42-17-9-13-39(30-42)15-10-23-69(5)24-12-19-55(71)67-50-33-45-48(35-53(50)75-28-26-73-7-2)61-38-63-57(45)65-43-20-21-51(46(58)31-43)76-36-40-14-8-16-41(59)29-40/h8-9,11-14,16-21,29-35,37-38H,6-7,22-28,36H2,1-5H3,(H,66,70)(H,67,71)(H,60,62,64)(H,61,63,65)/b18-11+,19-12+
InChIKeyAEWGULDNGGRAGA-GDAWTGGTSA-N
MW1051.62 g/mol
LogP9.80
Rot. Bonds26

About (E)-N-[4-[3-[3-[[(E)-4-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]prop-1-ynyl]anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[3-[3-[[(E)-4-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]prop-1-ynyl]anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 129280962) has the molecular formula C57H60ClFN10O7 and a molecular weight of 1051.62 g/mol. Its IUPAC name is (E)-N-[4-[3-[3-[[(E)-4-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]prop-1-ynyl]anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[3-[3-[[(E)-4-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]prop-1-ynyl]anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID129280962
Molecular FormulaC57H60ClFN10O7
Molecular Weight1051.62 g/mol
Exact Mass1050.43
IUPAC Name(E)-N-[4-[3-[3-[[(E)-4-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]prop-1-ynyl]anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCCOCCOc1cc2ncnc(Nc3cccc(C#CCN(C)C/C=C/C(=O)Nc4cc5c(Nc6ccc(OCc7cccc(F)c7)c(Cl)c6)ncnc5cc4OCCOCC)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C57H60ClFN10O7/c1-6-72-25-27-74-52-34-47-44(32-49(52)66-54(70)18-11-22-68(3)4)56(62-37-60-47)64-42-17-9-13-39(30-42)15-10-23-69(5)24-12-19-55(71)67-50-33-45-48(35-53(50)75-28-26-73-7-2)61-38-63-57(45)65-43-20-21-51(46(58)31-43)76-36-40-14-8-16-41(59)29-40/h8-9,11-14,16-21,29-35,37-38H,6-7,22-28,36H2,1-5H3,(H,66,70)(H,67,71)(H,60,62,64)(H,61,63,65)/b18-11+,19-12+
InChIKeyAEWGULDNGGRAGA-GDAWTGGTSA-N
XLogP9.80
TPSA186.45 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.62
LogP ≤ 59.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (E)-N-[4-[3-[3-[[(E)-4-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]prop-1-ynyl]anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[3-[3-[[(E)-4-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]prop-1-ynyl]anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-[3-[3-[[(E)-4-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]prop-1-ynyl]anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 129280962) is (E)-N-[4-[3-[3-[[(E)-4-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]prop-1-ynyl]anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-[3-[3-[[(E)-4-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]prop-1-ynyl]anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-[3-[3-[[(E)-4-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]prop-1-ynyl]anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is CCOCCOc1cc2ncnc(Nc3cccc(C#CCN(C)C/C=C/C(=O)Nc4cc5c(Nc6ccc(OCc7cccc(F)c7)c(Cl)c6)ncnc5cc4OCCOCC)c3)c2cc1NC(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-N-[4-[3-[3-[[(E)-4-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]prop-1-ynyl]anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is AEWGULDNGGRAGA-GDAWTGGTSA-N. The full InChI is InChI=1S/C57H60ClFN10O7/c1-6-72-25-27-74-52-34-47-44(32-49(52)66-54(70)18-11-22-68(3)4)56(62-37-60-47)64-42-17-9-13-39(30-42)15-10-23-69(5)24-12-19-55(71)67-50-33-45-48(35-53(50)75-28-26-73-7-2)61-38-63-57(45)65-43-20-21-51(46(58)31-43)76-36-40-14-8-16-41(59)29-40/h8-9,11-14,16-21,29-35,37-38H,6-7,22-28,36H2,1-5H3,(H,66,70)(H,67,71)(H,60,62,64)(H,61,63,65)/b18-11+,19-12+.
What are the key properties of (E)-N-[4-[3-[3-[[(E)-4-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]prop-1-ynyl]anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-[3-[3-[[(E)-4-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]prop-1-ynyl]anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 1051.62 g/mol, XLogP of 9.80, 26 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[3-[3-[[(E)-4-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]prop-1-ynyl]anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 129280962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).