2-[4-amino-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;3-[4-amino-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;1-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-[3-fluoro-5-[(5-methyl-1H-pyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C106H102F4N24O12S — CID 159560153

IUPAC2-[4-amino-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;3-[4-amino-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;1-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-[3-fluoro-5-[(5-methyl-1H-pyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCOCC5)c5ncnc(N)c45)cc3)c2)[nH]1.Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(CC(C)(C)O)c5ncnc(N)c45)cc3)c2)s1.Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(CCO)c5ncnc(N)c45)cc3)c2)n1C.Cn1cccc1COc1cc(F)cc(Oc2ccc(-c3nn(CCCO)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C28H27FN6O3.C27H26FN5O3S.C26H25FN6O3.C25H24FN7O3/c1-17-2-5-20(33-17)15-37-23-12-19(29)13-24(14-23)38-22-6-3-18(4-7-22)26-25-27(30)31-16-32-28(25)35(34-26)21-8-10-36-11-9-21;1-16-4-9-22(37-16)13-35-20-10-18(28)11-21(12-20)36-19-7-5-17(6-8-19)24-23-25(29)30-15-31-26(23)33(32-24)14-27(2,3)34;1-32-9-2-4-19(32)15-35-21-12-18(27)13-22(14-21)36-20-7-5-17(6-8-20)24-23-25(28)29-16-30-26(23)33(31-24)10-3-11-34;1-15-28-12-18(32(15)2)13-35-20-9-17(26)10-21(11-20)36-19-5-3-16(4-6-19)23-22-24(27)29-14-30-25(22)33(31-23)7-8-34/h2-7,12-14,16,21,33H,8-11,15H2,1H3,(H2,30,31,32);4-12,15,34H,13-14H2,1-3H3,(H2,29,30,31);2,4-9,12-14,16,34H,3,10-11,15H2,1H3,(H2,28,29,30);3-6,9-12,14,34H,7-8,13H2,1-2H3,(H2,27,29,30)
InChIKeyMGMRQVKSYSWSHX-UHFFFAOYSA-N
MW2012.20 g/mol
LogP19.23
Rot. Bonds32

About 2-[4-amino-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;3-[4-amino-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;1-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-[3-fluoro-5-[(5-methyl-1H-pyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

2-[4-amino-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;3-[4-amino-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;1-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-[3-fluoro-5-[(5-methyl-1H-pyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 159560153) has the molecular formula C106H102F4N24O12S and a molecular weight of 2012.20 g/mol. Its IUPAC name is 2-[4-amino-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;3-[4-amino-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;1-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-[3-fluoro-5-[(5-methyl-1H-pyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-amino-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;3-[4-amino-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;1-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-[3-fluoro-5-[(5-methyl-1H-pyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID159560153
Molecular FormulaC106H102F4N24O12S
Molecular Weight2012.20 g/mol
Exact Mass2010.78
IUPAC Name2-[4-amino-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;3-[4-amino-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;1-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-[3-fluoro-5-[(5-methyl-1H-pyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCOCC5)c5ncnc(N)c45)cc3)c2)[nH]1.Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(CC(C)(C)O)c5ncnc(N)c45)cc3)c2)s1.Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(CCO)c5ncnc(N)c45)cc3)c2)n1C.Cn1cccc1COc1cc(F)cc(Oc2ccc(-c3nn(CCCO)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C28H27FN6O3.C27H26FN5O3S.C26H25FN6O3.C25H24FN7O3/c1-17-2-5-20(33-17)15-37-23-12-19(29)13-24(14-23)38-22-6-3-18(4-7-22)26-25-27(30)31-16-32-28(25)35(34-26)21-8-10-36-11-9-21;1-16-4-9-22(37-16)13-35-20-10-18(28)11-21(12-20)36-19-7-5-17(6-8-19)24-23-25(29)30-15-31-26(23)33(32-24)14-27(2,3)34;1-32-9-2-4-19(32)15-35-21-12-18(27)13-22(14-21)36-20-7-5-17(6-8-20)24-23-25(28)29-16-30-26(23)33(31-24)10-3-11-34;1-15-28-12-18(32(15)2)13-35-20-9-17(26)10-21(11-20)36-19-5-3-16(4-6-19)23-22-24(27)29-14-30-25(22)33(31-23)7-8-34/h2-7,12-14,16,21,33H,8-11,15H2,1H3,(H2,30,31,32);4-12,15,34H,13-14H2,1-3H3,(H2,29,30,31);2,4-9,12-14,16,34H,3,10-11,15H2,1H3,(H2,28,29,30);3-6,9-12,14,34H,7-8,13H2,1-2H3,(H2,27,29,30)
InChIKeyMGMRQVKSYSWSHX-UHFFFAOYSA-N
XLogP19.23
TPSA460.78 Ų
H-Bond Donors8
H-Bond Acceptors36
Rotatable Bonds32
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002012.20
LogP ≤ 519.23
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1036

Analyze 2-[4-amino-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;3-[4-amino-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;1-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-[3-fluoro-5-[(5-methyl-1H-pyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

4-[[6-(4-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;methane;7-methoxy-4-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline;7-methoxy-4-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline;7-methoxy-4-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline;7-methoxy-4-[[6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline
CID 158142742
3-(indolizin-7-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(indolizin-6-ylmethyl)-5-pyridin-4-yltriazolo[4,5-b]pyrazine;3-(indolizin-7-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;5-(4-methoxyphenyl)-3-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)triazolo[4,5-b]pyrazine;5-(1-methylpyrazol-4-yl)-3-(pyrrolo[1,2-b]pyridazin-2-ylmethyl)triazolo[4,5-b]pyrazine;5-(1-methylpyrazol-4-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)triazolo[4,5-b]pyrazine;2-[4-[3-(thieno[2,3-b]pyridin-2-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol
CID 158886850
7-methoxy-N-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-4-amine;7-methoxy-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylsulfanyl]quinoline;7-methoxy-4-[(6-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline;7-methoxy-4-[[6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline
CID 160807899
6-[1-(1-fluoroethyl)pyrazol-4-yl]-4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine;6-[1-(1-fluoroethyl)pyrazol-4-yl]-4-[4-[5-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine;6-(2-methoxy-4-pyridinyl)-4-[4-[5-methyl-4-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 161353697
methane;7-methoxy-N-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-4-amine;7-methoxy-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylsulfanyl]quinoline;7-methoxy-4-[(6-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline;7-methoxy-4-[[6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline;4-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline
CID 161830942
3-(indolizin-7-ylmethyl)-5-[1-(2-methoxyethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;3-(indolizin-7-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(indolizin-6-ylmethyl)-5-pyridin-4-yltriazolo[4,5-b]pyrazine;3-(indolizin-7-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;5-(4-methoxyphenyl)-3-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)triazolo[4,5-b]pyrazine;5-(1-methylpyrazol-4-yl)-3-(pyrrolo[1,2-b]pyridazin-2-ylmethyl)triazolo[4,5-b]pyrazine;2-[4-[3-(thieno[2,3-b]pyridin-2-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol
CID 161995099
4-[[6-(4-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;7-methoxy-4-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline;7-methoxy-4-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline;7-methoxy-4-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline;7-methoxy-4-[[6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline
CID 162178566
2-[4-[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-7H-cyclopenta[b]pyridin-3-yl]pyrazol-1-yl]-N,N-diethylethanamine;N-[2-[4-[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-7H-cyclopenta[b]pyridin-3-yl]pyrazol-1-yl]ethyl]propan-2-amine;2-[4-[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-7H-cyclopenta[b]pyridin-3-yl]pyrazol-1-yl]-N-(2-methoxyethyl)ethanamine;1-[4-[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-7H-cyclopenta[b]pyridin-3-yl]pyrazol-1-yl]-3-(propan-2-ylamino)propan-2-ol;4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-2-methylbutan-2-ol
CID 157055879
12-[3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl]-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-ethyl-2-[4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;4-(methylsulfonylmethyl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(3-methyltriazol-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;[5-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-2H-triazol-4-yl]methanol
CID 157228166
1-[4-Amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanone;1-[4-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(2-morpholin-4-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 157446803
2-[4-Amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;3-[4-[3-[dideuterio-(1-methylpyrrol-2-yl)methoxy]-5-fluorophenoxy]-2-fluorophenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1,6-dimethylpyridin-1-ium-3-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 157481089
4-[[6-(3,4-difluorophenyl)imidazo[1,2-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;4-[[6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;7-methoxy-4-[(6-phenylimidazo[1,2-b]pyridazin-3-yl)methoxy]quinoline;N-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]thieno[3,2-b]pyridin-7-amine
CID 157504875

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;3-[4-amino-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;1-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-[3-fluoro-5-[(5-methyl-1H-pyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 2-[4-amino-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;3-[4-amino-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;1-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-[3-fluoro-5-[(5-methyl-1H-pyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 159560153) is 2-[4-amino-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;3-[4-amino-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;1-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-[3-fluoro-5-[(5-methyl-1H-pyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[4-amino-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;3-[4-amino-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;1-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-[3-fluoro-5-[(5-methyl-1H-pyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 2-[4-amino-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;3-[4-amino-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;1-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-[3-fluoro-5-[(5-methyl-1H-pyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCOCC5)c5ncnc(N)c45)cc3)c2)[nH]1.Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(CC(C)(C)O)c5ncnc(N)c45)cc3)c2)s1.Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(CCO)c5ncnc(N)c45)cc3)c2)n1C.Cn1cccc1COc1cc(F)cc(Oc2ccc(-c3nn(CCCO)c4ncnc(N)c34)cc2)c1.
What is the InChIKey of 2-[4-amino-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;3-[4-amino-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;1-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-[3-fluoro-5-[(5-methyl-1H-pyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is MGMRQVKSYSWSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O3.C27H26FN5O3S.C26H25FN6O3.C25H24FN7O3/c1-17-2-5-20(33-17)15-37-23-12-19(29)13-24(14-23)38-22-6-3-18(4-7-22)26-25-27(30)31-16-32-28(25)35(34-26)21-8-10-36-11-9-21;1-16-4-9-22(37-16)13-35-20-10-18(28)11-21(12-20)36-19-7-5-17(6-8-19)24-23-25(29)30-15-31-26(23)33(32-24)14-27(2,3)34;1-32-9-2-4-19(32)15-35-21-12-18(27)13-22(14-21)36-20-7-5-17(6-8-20)24-23-25(28)29-16-30-26(23)33(31-24)10-3-11-34;1-15-28-12-18(32(15)2)13-35-20-9-17(26)10-21(11-20)36-19-5-3-16(4-6-19)23-22-24(27)29-14-30-25(22)33(31-23)7-8-34/h2-7,12-14,16,21,33H,8-11,15H2,1H3,(H2,30,31,32);4-12,15,34H,13-14H2,1-3H3,(H2,29,30,31);2,4-9,12-14,16,34H,3,10-11,15H2,1H3,(H2,28,29,30);3-6,9-12,14,34H,7-8,13H2,1-2H3,(H2,27,29,30).
What are the key properties of 2-[4-amino-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;3-[4-amino-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;1-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-[3-fluoro-5-[(5-methyl-1H-pyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
2-[4-amino-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;3-[4-amino-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;1-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-[3-fluoro-5-[(5-methyl-1H-pyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 2012.20 g/mol, XLogP of 19.23, 32 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;3-[4-amino-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;1-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;3-[4-[3-fluoro-5-[(5-methyl-1H-pyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 159560153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).