2-[2-[2-[2-[4-[3-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium

C53H65ClFN14O10+ — CID 139570530

IUPAC2-[2-[2-[2-[4-[3-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNC(=O)CCc4cn(CCOCCOCCOCC[N+](C)(C)C/C=C/C(=O)Nc5cc6c(Nc7ccc(F)c(Cl)c7)ncnc6cc5O[C@@H]5CCOC5)nn4)cc3)c2n1
InChIInChI=1S/C53H64ClFN14O10/c1-69(2,16-4-5-47(71)61-44-28-40-43(29-45(44)79-39-14-18-77-33-39)58-34-59-50(40)60-37-10-12-42(55)41(54)27-37)17-20-75-23-25-76-24-22-74-19-15-67-32-38(65-66-67)11-13-46(70)57-30-35-6-8-36(9-7-35)31-68-51-48(62-53(68)72)49(56)63-52(64-51)78-26-21-73-3/h4-10,12,27-29,32,34,39H,11,13-26,30-31,33H2,1-3H3,(H5-,56,57,58,59,60,61,62,63,64,65,66,70,71,72)/p+1/b5-4+/t39-/m1/s1
InChIKeyUZQQIKYHIQHRFT-BATGZJOISA-O
MW1112.64 g/mol
LogP4.58
Rot. Bonds31

About 2-[2-[2-[2-[4-[3-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium

2-[2-[2-[2-[4-[3-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium (PubChem CID 139570530) has the molecular formula C53H65ClFN14O10+ and a molecular weight of 1112.64 g/mol. Its IUPAC name is 2-[2-[2-[2-[4-[3-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium.

Molecular Properties

Compound Name2-[2-[2-[2-[4-[3-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium
PubChem CID139570530
Molecular FormulaC53H65ClFN14O10+
Molecular Weight1112.64 g/mol
Exact Mass1111.47
IUPAC Name2-[2-[2-[2-[4-[3-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNC(=O)CCc4cn(CCOCCOCCOCC[N+](C)(C)C/C=C/C(=O)Nc5cc6c(Nc7ccc(F)c(Cl)c7)ncnc6cc5O[C@@H]5CCOC5)nn4)cc3)c2n1
InChIInChI=1S/C53H64ClFN14O10/c1-69(2,16-4-5-47(71)61-44-28-40-43(29-45(44)79-39-14-18-77-33-39)58-34-59-50(40)60-37-10-12-42(55)41(54)27-37)17-20-75-23-25-76-24-22-74-19-15-67-32-38(65-66-67)11-13-46(70)57-30-35-6-8-36(9-7-35)31-68-51-48(62-53(68)72)49(56)63-52(64-51)78-26-21-73-3/h4-10,12,27-29,32,34,39H,11,13-26,30-31,33H2,1-3H3,(H5-,56,57,58,59,60,61,62,63,64,65,66,70,71,72)/p+1/b5-4+/t39-/m1/s1
InChIKeyUZQQIKYHIQHRFT-BATGZJOISA-O
XLogP4.58
TPSA280.92 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds31
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001112.64
LogP ≤ 54.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[2-[2-[2-[4-[3-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[4-[3-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium?
The IUPAC name of 2-[2-[2-[2-[4-[3-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium (CID 139570530) is 2-[2-[2-[2-[4-[3-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium.
What is the SMILES notation for 2-[2-[2-[2-[4-[3-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium?
The canonical SMILES for 2-[2-[2-[2-[4-[3-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium is COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNC(=O)CCc4cn(CCOCCOCCOCC[N+](C)(C)C/C=C/C(=O)Nc5cc6c(Nc7ccc(F)c(Cl)c7)ncnc6cc5O[C@@H]5CCOC5)nn4)cc3)c2n1.
What is the InChIKey of 2-[2-[2-[2-[4-[3-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium?
The InChIKey is UZQQIKYHIQHRFT-BATGZJOISA-O. The full InChI is InChI=1S/C53H64ClFN14O10/c1-69(2,16-4-5-47(71)61-44-28-40-43(29-45(44)79-39-14-18-77-33-39)58-34-59-50(40)60-37-10-12-42(55)41(54)27-37)17-20-75-23-25-76-24-22-74-19-15-67-32-38(65-66-67)11-13-46(70)57-30-35-6-8-36(9-7-35)31-68-51-48(62-53(68)72)49(56)63-52(64-51)78-26-21-73-3/h4-10,12,27-29,32,34,39H,11,13-26,30-31,33H2,1-3H3,(H5-,56,57,58,59,60,61,62,63,64,65,66,70,71,72)/p+1/b5-4+/t39-/m1/s1.
What are the key properties of 2-[2-[2-[2-[4-[3-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium?
2-[2-[2-[2-[4-[3-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium has a molecular weight of 1112.64 g/mol, XLogP of 4.58, 31 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[4-[3-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium is sourced from PubChem (CID 139570530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).