N-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide

C43H47ClFN9O6 — CID 155778018

IUPACN-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC(NC(=O)CCCCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C43H47ClFN9O6/c1-60-37-23-34-29(41(48-25-47-34)50-27-11-12-32(45)31(44)21-27)22-35(37)51-39(56)10-6-18-53-19-15-26(16-20-53)49-38(55)9-3-2-4-17-46-33-8-5-7-28-30(33)24-54(43(28)59)36-13-14-40(57)52-42(36)58/h5-8,10-12,21-23,25-26,36,46H,2-4,9,13-20,24H2,1H3,(H,49,55)(H,51,56)(H,47,48,50)(H,52,57,58)/b10-6+
InChIKeyGMGLGNCYLOZPBZ-UXBLZVDNSA-N
MW840.36 g/mol
LogP5.68
Rot. Bonds16

About N-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide

N-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide (PubChem CID 155778018) has the molecular formula C43H47ClFN9O6 and a molecular weight of 840.36 g/mol. Its IUPAC name is N-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide.

Molecular Properties

Compound NameN-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide
PubChem CID155778018
Molecular FormulaC43H47ClFN9O6
Molecular Weight840.36 g/mol
Exact Mass839.33
IUPAC NameN-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC(NC(=O)CCCCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C43H47ClFN9O6/c1-60-37-23-34-29(41(48-25-47-34)50-27-11-12-32(45)31(44)21-27)22-35(37)51-39(56)10-6-18-53-19-15-26(16-20-53)49-38(55)9-3-2-4-17-46-33-8-5-7-28-30(33)24-54(43(28)59)36-13-14-40(57)52-42(36)58/h5-8,10-12,21-23,25-26,36,46H,2-4,9,13-20,24H2,1H3,(H,49,55)(H,51,56)(H,47,48,50)(H,52,57,58)/b10-6+
InChIKeyGMGLGNCYLOZPBZ-UXBLZVDNSA-N
XLogP5.68
TPSA186.99 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.36
LogP ≤ 55.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide?
The IUPAC name of N-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide (CID 155778018) is N-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide.
What is the SMILES notation for N-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide?
The canonical SMILES for N-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC(NC(=O)CCCCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of N-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide?
The InChIKey is GMGLGNCYLOZPBZ-UXBLZVDNSA-N. The full InChI is InChI=1S/C43H47ClFN9O6/c1-60-37-23-34-29(41(48-25-47-34)50-27-11-12-32(45)31(44)21-27)22-35(37)51-39(56)10-6-18-53-19-15-26(16-20-53)49-38(55)9-3-2-4-17-46-33-8-5-7-28-30(33)24-54(43(28)59)36-13-14-40(57)52-42(36)58/h5-8,10-12,21-23,25-26,36,46H,2-4,9,13-20,24H2,1H3,(H,49,55)(H,51,56)(H,47,48,50)(H,52,57,58)/b10-6+.
What are the key properties of N-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide?
N-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide has a molecular weight of 840.36 g/mol, XLogP of 5.68, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide is sourced from PubChem (CID 155778018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).