2-[2-[2-[2-[4-[5-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-3-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[(E)-5-[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-oxopent-2-enyl]-dimethylazanium

C55H67ClFN12O10+ — CID 158746469

IUPAC2-[2-[2-[2-[4-[5-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-3-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[(E)-5-[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-oxopent-2-enyl]-dimethylazanium
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CCC(=O)CCc4cn(CCOCCOCCOCC[N+](C)(C)C/C=C/C(=O)Cc5cc6c(Nc7ccc(F)c(Cl)c7)ncnc6cc5O[C@@H]5CCOC5)nn4)cc3)c2n1
InChIInChI=1S/C55H66ClFN12O10/c1-69(2,18-4-5-43(71)29-39-30-45-48(32-49(39)79-44-16-20-77-35-44)59-36-60-52(45)61-40-12-15-47(57)46(56)31-40)19-22-75-25-27-76-26-24-74-21-17-67-34-41(65-66-67)11-14-42(70)13-10-37-6-8-38(9-7-37)33-68-53-50(62-55(68)72)51(58)63-54(64-53)78-28-23-73-3/h4-9,12,15,30-32,34,36,44H,10-11,13-14,16-29,33,35H2,1-3H3,(H3-,58,59,60,61,62,63,64,65,66,72)/p+1/b5-4+/t44-/m1/s1
InChIKeyBIBAWKSNLWYUJB-HXDOCBTQSA-O
MW1110.67 g/mol
LogP5.64
Rot. Bonds33

About 2-[2-[2-[2-[4-[5-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-3-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[(E)-5-[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-oxopent-2-enyl]-dimethylazanium

2-[2-[2-[2-[4-[5-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-3-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[(E)-5-[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-oxopent-2-enyl]-dimethylazanium (PubChem CID 158746469) has the molecular formula C55H67ClFN12O10+ and a molecular weight of 1110.67 g/mol. Its IUPAC name is 2-[2-[2-[2-[4-[5-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-3-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[(E)-5-[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-oxopent-2-enyl]-dimethylazanium.

Molecular Properties

Compound Name2-[2-[2-[2-[4-[5-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-3-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[(E)-5-[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-oxopent-2-enyl]-dimethylazanium
PubChem CID158746469
Molecular FormulaC55H67ClFN12O10+
Molecular Weight1110.67 g/mol
Exact Mass1109.48
IUPAC Name2-[2-[2-[2-[4-[5-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-3-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[(E)-5-[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-oxopent-2-enyl]-dimethylazanium
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CCC(=O)CCc4cn(CCOCCOCCOCC[N+](C)(C)C/C=C/C(=O)Cc5cc6c(Nc7ccc(F)c(Cl)c7)ncnc6cc5O[C@@H]5CCOC5)nn4)cc3)c2n1
InChIInChI=1S/C55H66ClFN12O10/c1-69(2,18-4-5-43(71)29-39-30-45-48(32-49(39)79-44-16-20-77-35-44)59-36-60-52(45)61-40-12-15-47(57)46(56)31-40)19-22-75-25-27-76-26-24-74-21-17-67-34-41(65-66-67)11-14-42(70)13-10-37-6-8-38(9-7-37)33-68-53-50(62-55(68)72)51(58)63-54(64-53)78-28-23-73-3/h4-9,12,15,30-32,34,36,44H,10-11,13-14,16-29,33,35H2,1-3H3,(H3-,58,59,60,61,62,63,64,65,66,72)/p+1/b5-4+/t44-/m1/s1
InChIKeyBIBAWKSNLWYUJB-HXDOCBTQSA-O
XLogP5.64
TPSA256.86 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds33
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001110.67
LogP ≤ 55.64
H-Bond Donors ≤ 53
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-[5-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-3-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[(E)-5-[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-oxopent-2-enyl]-dimethylazanium with MolForge

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Related Compounds

4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methyl]butanamide
CID 166630699
(E)-N-[4-[3-chloro-5-[4-[5-[[1-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1-pyridinyl]ethyl]triazol-4-yl]methoxy]pentoxy]phenyl]-4-fluoroanilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 138460894
(E)-N-[4-[3-chloro-5-[4-[5-[[1-[[1-(2,6-dioxopiperidin-3-yl)indazol-3-yl]methyl]triazol-4-yl]methoxy]pentoxy]phenyl]-4-fluoroanilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 138467179
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
(E)-5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]pent-3-en-2-one
CID 147319352
(E)-5-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]pent-3-en-2-one
CID 147319353
(Z)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-3-fluoropent-3-en-2-one
CID 147420592
(E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]pent-3-en-2-one
CID 147828769
(E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]pent-3-en-2-one
CID 148433697
(E)-5-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-1-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]pent-3-en-2-one
CID 148433698
(E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]pent-3-en-2-one
CID 148475764
(E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]pent-3-en-2-one
CID 148514299

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[4-[5-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-3-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[(E)-5-[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-oxopent-2-enyl]-dimethylazanium?
The IUPAC name of 2-[2-[2-[2-[4-[5-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-3-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[(E)-5-[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-oxopent-2-enyl]-dimethylazanium (CID 158746469) is 2-[2-[2-[2-[4-[5-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-3-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[(E)-5-[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-oxopent-2-enyl]-dimethylazanium.
What is the SMILES notation for 2-[2-[2-[2-[4-[5-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-3-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[(E)-5-[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-oxopent-2-enyl]-dimethylazanium?
The canonical SMILES for 2-[2-[2-[2-[4-[5-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-3-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[(E)-5-[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-oxopent-2-enyl]-dimethylazanium is COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CCC(=O)CCc4cn(CCOCCOCCOCC[N+](C)(C)C/C=C/C(=O)Cc5cc6c(Nc7ccc(F)c(Cl)c7)ncnc6cc5O[C@@H]5CCOC5)nn4)cc3)c2n1.
What is the InChIKey of 2-[2-[2-[2-[4-[5-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-3-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[(E)-5-[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-oxopent-2-enyl]-dimethylazanium?
The InChIKey is BIBAWKSNLWYUJB-HXDOCBTQSA-O. The full InChI is InChI=1S/C55H66ClFN12O10/c1-69(2,18-4-5-43(71)29-39-30-45-48(32-49(39)79-44-16-20-77-35-44)59-36-60-52(45)61-40-12-15-47(57)46(56)31-40)19-22-75-25-27-76-26-24-74-21-17-67-34-41(65-66-67)11-14-42(70)13-10-37-6-8-38(9-7-37)33-68-53-50(62-55(68)72)51(58)63-54(64-53)78-28-23-73-3/h4-9,12,15,30-32,34,36,44H,10-11,13-14,16-29,33,35H2,1-3H3,(H3-,58,59,60,61,62,63,64,65,66,72)/p+1/b5-4+/t44-/m1/s1.
What are the key properties of 2-[2-[2-[2-[4-[5-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-3-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[(E)-5-[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-oxopent-2-enyl]-dimethylazanium?
2-[2-[2-[2-[4-[5-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-3-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[(E)-5-[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-oxopent-2-enyl]-dimethylazanium has a molecular weight of 1110.67 g/mol, XLogP of 5.64, 33 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[4-[5-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-3-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-[(E)-5-[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-oxopent-2-enyl]-dimethylazanium is sourced from PubChem (CID 158746469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).