(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-piperidin-1-ylpropoxy)quinazolin-4-amine;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;2-(5-fluoro-2-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide;6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]methyl]-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridine

C110H117Cl2F3N20O13S — CID 158404812

IUPAC(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-piperidin-1-ylpropoxy)quinazolin-4-amine;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;2-(5-fluoro-2-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide;6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]methyl]-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridine
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.CN(C)C/C=C/C(=O)Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1.COC1CCN(c2nccc(Cc3cc4c(cn3)nc(C)n4C(C)C)n2)CC1.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCCCC1.O=C(Nc1nccs1)C(c1cc(F)ccc1O)N1Cc2ccccc2C1=O
InChIInChI=1S/C25H26ClFN4O3.C23H26ClFN4O2.C22H23N3O4.C21H28N6O.C19H14FN3O3S/c1-31(2)8-3-4-18(32)10-16-11-20-23(13-24(16)34-19-7-9-33-14-19)28-15-29-25(20)30-17-5-6-22(27)21(26)12-17;1-30-21-14-20-17(13-22(21)31-11-5-10-29-8-3-2-4-9-29)23(27-15-26-20)28-16-6-7-19(25)18(24)12-16;1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;1-14(2)27-15(3)24-19-13-23-17(12-20(19)27)11-16-5-8-22-21(25-16)26-9-6-18(28-4)7-10-26;20-12-5-6-15(24)14(9-12)16(17(25)22-19-21-7-8-27-19)23-10-11-3-1-2-4-13(11)18(23)26/h3-6,11-13,15,19H,7-10,14H2,1-2H3,(H,28,29,30);6-7,12-15H,2-5,8-11H2,1H3,(H,26,27,28);1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25);5,8,12-14,18H,6-7,9-11H2,1-4H3;1-9,16,24H,10H2,(H,21,22,25)/b4-3+;;;;/t19-;;;;/m0..../s1
InChIKeyGYNWZTKWSKEXPB-XRKQCBOBSA-N
MW2087.24 g/mol
LogP20.04
Rot. Bonds36

About (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-piperidin-1-ylpropoxy)quinazolin-4-amine;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;2-(5-fluoro-2-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide;6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]methyl]-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridine

(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-piperidin-1-ylpropoxy)quinazolin-4-amine;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;2-(5-fluoro-2-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide;6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]methyl]-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridine (PubChem CID 158404812) has the molecular formula C110H117Cl2F3N20O13S and a molecular weight of 2087.24 g/mol. Its IUPAC name is (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-piperidin-1-ylpropoxy)quinazolin-4-amine;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;2-(5-fluoro-2-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide;6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]methyl]-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridine.

Molecular Properties

Compound Name(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-piperidin-1-ylpropoxy)quinazolin-4-amine;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;2-(5-fluoro-2-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide;6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]methyl]-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridine
PubChem CID158404812
Molecular FormulaC110H117Cl2F3N20O13S
Molecular Weight2087.24 g/mol
Exact Mass2084.82
IUPAC Name(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-piperidin-1-ylpropoxy)quinazolin-4-amine;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;2-(5-fluoro-2-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide;6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]methyl]-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridine
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.CN(C)C/C=C/C(=O)Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1.COC1CCN(c2nccc(Cc3cc4c(cn3)nc(C)n4C(C)C)n2)CC1.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCCCC1.O=C(Nc1nccs1)C(c1cc(F)ccc1O)N1Cc2ccccc2C1=O
InChIInChI=1S/C25H26ClFN4O3.C23H26ClFN4O2.C22H23N3O4.C21H28N6O.C19H14FN3O3S/c1-31(2)8-3-4-18(32)10-16-11-20-23(13-24(16)34-19-7-9-33-14-19)28-15-29-25(20)30-17-5-6-22(27)21(26)12-17;1-30-21-14-20-17(13-22(21)31-11-5-10-29-8-3-2-4-9-29)23(27-15-26-20)28-16-6-7-19(25)18(24)12-16;1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;1-14(2)27-15(3)24-19-13-23-17(12-20(19)27)11-16-5-8-22-21(25-16)26-9-6-18(28-4)7-10-26;20-12-5-6-15(24)14(9-12)16(17(25)22-19-21-7-8-27-19)23-10-11-3-1-2-4-13(11)18(23)26/h3-6,11-13,15,19H,7-10,14H2,1-2H3,(H,28,29,30);6-7,12-15H,2-5,8-11H2,1H3,(H,26,27,28);1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25);5,8,12-14,18H,6-7,9-11H2,1-4H3;1-9,16,24H,10H2,(H,21,22,25)/b4-3+;;;;/t19-;;;;/m0..../s1
InChIKeyGYNWZTKWSKEXPB-XRKQCBOBSA-N
XLogP20.04
TPSA362.31 Ų
H-Bond Donors5
H-Bond Acceptors32
Rotatable Bonds36
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002087.24
LogP ≤ 520.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-piperidin-1-ylpropoxy)quinazolin-4-amine;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;2-(5-fluoro-2-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide;6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]methyl]-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridine with MolForge

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Launch Full Analysis

Related Compounds

N-(3-chloro-4-fluorophenyl)-7-methyl-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-(2-chloro-6-methylphenyl)-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazol-5-yl]ethanone;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;methyl (3E)-3-[2-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-1-phenylethylidene]-2-oxo-1H-indole-6-carboxylate
CID 159108800
(2S,4R)-N-[[2-[2-[2-[3-[2-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethoxy]ethoxy]propoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
CID 172514344
(2S,4R)-N-[[2-[3-[3-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethoxy]propoxy]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
CID 172514347

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-piperidin-1-ylpropoxy)quinazolin-4-amine;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;2-(5-fluoro-2-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide;6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]methyl]-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridine?
The IUPAC name of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-piperidin-1-ylpropoxy)quinazolin-4-amine;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;2-(5-fluoro-2-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide;6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]methyl]-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridine (CID 158404812) is (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-piperidin-1-ylpropoxy)quinazolin-4-amine;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;2-(5-fluoro-2-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide;6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]methyl]-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridine.
What is the SMILES notation for (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-piperidin-1-ylpropoxy)quinazolin-4-amine;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;2-(5-fluoro-2-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide;6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]methyl]-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridine?
The canonical SMILES for (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-piperidin-1-ylpropoxy)quinazolin-4-amine;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;2-(5-fluoro-2-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide;6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]methyl]-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridine is C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.CN(C)C/C=C/C(=O)Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1.COC1CCN(c2nccc(Cc3cc4c(cn3)nc(C)n4C(C)C)n2)CC1.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCCCC1.O=C(Nc1nccs1)C(c1cc(F)ccc1O)N1Cc2ccccc2C1=O.
What is the InChIKey of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-piperidin-1-ylpropoxy)quinazolin-4-amine;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;2-(5-fluoro-2-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide;6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]methyl]-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridine?
The InChIKey is GYNWZTKWSKEXPB-XRKQCBOBSA-N. The full InChI is InChI=1S/C25H26ClFN4O3.C23H26ClFN4O2.C22H23N3O4.C21H28N6O.C19H14FN3O3S/c1-31(2)8-3-4-18(32)10-16-11-20-23(13-24(16)34-19-7-9-33-14-19)28-15-29-25(20)30-17-5-6-22(27)21(26)12-17;1-30-21-14-20-17(13-22(21)31-11-5-10-29-8-3-2-4-9-29)23(27-15-26-20)28-16-6-7-19(25)18(24)12-16;1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;1-14(2)27-15(3)24-19-13-23-17(12-20(19)27)11-16-5-8-22-21(25-16)26-9-6-18(28-4)7-10-26;20-12-5-6-15(24)14(9-12)16(17(25)22-19-21-7-8-27-19)23-10-11-3-1-2-4-13(11)18(23)26/h3-6,11-13,15,19H,7-10,14H2,1-2H3,(H,28,29,30);6-7,12-15H,2-5,8-11H2,1H3,(H,26,27,28);1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25);5,8,12-14,18H,6-7,9-11H2,1-4H3;1-9,16,24H,10H2,(H,21,22,25)/b4-3+;;;;/t19-;;;;/m0..../s1.
What are the key properties of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-piperidin-1-ylpropoxy)quinazolin-4-amine;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;2-(5-fluoro-2-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide;6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]methyl]-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridine?
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-piperidin-1-ylpropoxy)quinazolin-4-amine;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;2-(5-fluoro-2-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide;6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]methyl]-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridine has a molecular weight of 2087.24 g/mol, XLogP of 20.04, 36 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-piperidin-1-ylpropoxy)quinazolin-4-amine;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;2-(5-fluoro-2-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide;6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]methyl]-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridine is sourced from PubChem (CID 158404812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).