(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[3-[2-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]azetidin-2-yl]morpholin-4-yl]propoxy]quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide

C52H55Cl2F2N11O5 — CID 126657849

IUPAC(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[3-[2-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]azetidin-2-yl]morpholin-4-yl]propoxy]quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC1C1CN(CCCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2NC(=O)/C=C/CN2CCCCC2)CCO1
InChIInChI=1S/C52H55Cl2F2N11O5/c1-70-46-28-41-35(51(59-31-57-41)61-33-10-12-39(55)37(53)24-33)26-43(46)63-50(69)9-6-19-67-20-14-45(67)48-30-66(21-23-72-48)18-7-22-71-47-29-42-36(52(60-32-58-42)62-34-11-13-40(56)38(54)25-34)27-44(47)64-49(68)8-5-17-65-15-3-2-4-16-65/h5-6,8-13,24-29,31-32,45,48H,2-4,7,14-23,30H2,1H3,(H,63,69)(H,64,68)(H,57,59,61)(H,58,60,62)/b8-5+,9-6+
InChIKeyCEQXZAZMIZUIFP-XVYDYJIPSA-N
MW1022.99 g/mol
LogP9.37
Rot. Bonds19

About (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[3-[2-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]azetidin-2-yl]morpholin-4-yl]propoxy]quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[3-[2-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]azetidin-2-yl]morpholin-4-yl]propoxy]quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide (PubChem CID 126657849) has the molecular formula C52H55Cl2F2N11O5 and a molecular weight of 1022.99 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[3-[2-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]azetidin-2-yl]morpholin-4-yl]propoxy]quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[3-[2-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]azetidin-2-yl]morpholin-4-yl]propoxy]quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
PubChem CID126657849
Molecular FormulaC52H55Cl2F2N11O5
Molecular Weight1022.99 g/mol
Exact Mass1021.37
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[3-[2-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]azetidin-2-yl]morpholin-4-yl]propoxy]quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC1C1CN(CCCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2NC(=O)/C=C/CN2CCCCC2)CCO1
InChIInChI=1S/C52H55Cl2F2N11O5/c1-70-46-28-41-35(51(59-31-57-41)61-33-10-12-39(55)37(53)24-33)26-43(46)63-50(69)9-6-19-67-20-14-45(67)48-30-66(21-23-72-48)18-7-22-71-47-29-42-36(52(60-32-58-42)62-34-11-13-40(56)38(54)25-34)27-44(47)64-49(68)8-5-17-65-15-3-2-4-16-65/h5-6,8-13,24-29,31-32,45,48H,2-4,7,14-23,30H2,1H3,(H,63,69)(H,64,68)(H,57,59,61)(H,58,60,62)/b8-5+,9-6+
InChIKeyCEQXZAZMIZUIFP-XVYDYJIPSA-N
XLogP9.37
TPSA171.23 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001022.99
LogP ≤ 59.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[3-[2-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]azetidin-2-yl]morpholin-4-yl]propoxy]quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[3-[2-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]azetidin-2-yl]morpholin-4-yl]propoxy]quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[3-[2-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]azetidin-2-yl]morpholin-4-yl]propoxy]quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide (CID 126657849) is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[3-[2-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]azetidin-2-yl]morpholin-4-yl]propoxy]quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[3-[2-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]azetidin-2-yl]morpholin-4-yl]propoxy]quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[3-[2-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]azetidin-2-yl]morpholin-4-yl]propoxy]quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC1C1CN(CCCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2NC(=O)/C=C/CN2CCCCC2)CCO1.
What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[3-[2-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]azetidin-2-yl]morpholin-4-yl]propoxy]quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The InChIKey is CEQXZAZMIZUIFP-XVYDYJIPSA-N. The full InChI is InChI=1S/C52H55Cl2F2N11O5/c1-70-46-28-41-35(51(59-31-57-41)61-33-10-12-39(55)37(53)24-33)26-43(46)63-50(69)9-6-19-67-20-14-45(67)48-30-66(21-23-72-48)18-7-22-71-47-29-42-36(52(60-32-58-42)62-34-11-13-40(56)38(54)25-34)27-44(47)64-49(68)8-5-17-65-15-3-2-4-16-65/h5-6,8-13,24-29,31-32,45,48H,2-4,7,14-23,30H2,1H3,(H,63,69)(H,64,68)(H,57,59,61)(H,58,60,62)/b8-5+,9-6+.
What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[3-[2-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]azetidin-2-yl]morpholin-4-yl]propoxy]quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[3-[2-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]azetidin-2-yl]morpholin-4-yl]propoxy]quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide has a molecular weight of 1022.99 g/mol, XLogP of 9.37, 19 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[3-[2-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]azetidin-2-yl]morpholin-4-yl]propoxy]quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide is sourced from PubChem (CID 126657849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).