1-[3-[4-[[(3aR,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-3-cyclohexylurea;1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;4-(dimethylsulfamoylamino)-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine;1-(methylamino)-3-[3-[4-[methyl(oxan-4-ylmethyl)amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol

C122H167N29O16S — CID 158828623

IUPAC1-[3-[4-[[(3aR,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-3-cyclohexylurea;1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;4-(dimethylsulfamoylamino)-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine;1-(methylamino)-3-[3-[4-[methyl(oxan-4-ylmethyl)amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol
SMILESCC(C)n1ncc2c(NC(=O)NC3CCCCC3)cc(-c3cccc(OCC(O)CN)c3)nc21.CNCC(O)COc1cccc(-c2cc(N(C)CC3CCOCC3)c3cnn(C(C)C)c3n2)c1.CNCC(O)COc1cccc(-c2cc(NCc3cnn(C)c3C)c3cnn(C(C)C)c3n2)c1.CNCC(O)COc1cccc(-c2cc(NS(=O)(=O)N(C)C)c3cnn(C(C)C)c3n2)c1.CNCC(O)COc1cccc(-c2cc(N[C@H]3CO[C@@H]4OCC[C@@H]43)c3cnn(C(C)C)c3n2)c1
InChIInChI=1S/C26H37N5O3.C25H33N7O2.C25H34N6O3.C25H33N5O4.C21H30N6O4S/c1-18(2)31-26-23(15-28-31)25(30(4)16-19-8-10-33-11-9-19)13-24(29-26)20-6-5-7-22(12-20)34-17-21(32)14-27-3;1-16(2)32-25-22(14-29-32)24(27-11-19-12-28-31(5)17(19)3)10-23(30-25)18-7-6-8-21(9-18)34-15-20(33)13-26-4;1-16(2)31-24-21(14-27-31)23(30-25(33)28-18-8-4-3-5-9-18)12-22(29-24)17-7-6-10-20(11-17)34-15-19(32)13-26;1-15(2)30-24-20(12-27-30)22(28-23-14-34-25-19(23)7-8-32-25)10-21(29-24)16-5-4-6-18(9-16)33-13-17(31)11-26-3;1-14(2)27-21-18(12-23-27)20(25-32(29,30)26(4)5)10-19(24-21)15-7-6-8-17(9-15)31-13-16(28)11-22-3/h5-7,12-13,15,18-19,21,27,32H,8-11,14,16-17H2,1-4H3;6-10,12,14,16,20,26,33H,11,13,15H2,1-5H3,(H,27,30);6-7,10-12,14,16,18-19,32H,3-5,8-9,13,15,26H2,1-2H3,(H2,28,29,30,33);4-6,9-10,12,15,17,19,23,25-26,31H,7-8,11,13-14H2,1-3H3,(H,28,29);6-10,12,14,16,22,28H,11,13H2,1-5H3,(H,24,25)/t;;;17?,19-,23+,25+;/m...1./s1
InChIKeyIWTPJJBPMQXQMJ-XDRYRNGSSA-N
MW2327.93 g/mol
LogP15.29
Rot. Bonds47

About 1-[3-[4-[[(3aR,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-3-cyclohexylurea;1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;4-(dimethylsulfamoylamino)-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine;1-(methylamino)-3-[3-[4-[methyl(oxan-4-ylmethyl)amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol

1-[3-[4-[[(3aR,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-3-cyclohexylurea;1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;4-(dimethylsulfamoylamino)-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine;1-(methylamino)-3-[3-[4-[methyl(oxan-4-ylmethyl)amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol (PubChem CID 158828623) has the molecular formula C122H167N29O16S and a molecular weight of 2327.93 g/mol. Its IUPAC name is 1-[3-[4-[[(3aR,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-3-cyclohexylurea;1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;4-(dimethylsulfamoylamino)-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine;1-(methylamino)-3-[3-[4-[methyl(oxan-4-ylmethyl)amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-[[(3aR,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-3-cyclohexylurea;1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;4-(dimethylsulfamoylamino)-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine;1-(methylamino)-3-[3-[4-[methyl(oxan-4-ylmethyl)amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol
PubChem CID158828623
Molecular FormulaC122H167N29O16S
Molecular Weight2327.93 g/mol
Exact Mass2326.29
IUPAC Name1-[3-[4-[[(3aR,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-3-cyclohexylurea;1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;4-(dimethylsulfamoylamino)-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine;1-(methylamino)-3-[3-[4-[methyl(oxan-4-ylmethyl)amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol
SMILESCC(C)n1ncc2c(NC(=O)NC3CCCCC3)cc(-c3cccc(OCC(O)CN)c3)nc21.CNCC(O)COc1cccc(-c2cc(N(C)CC3CCOCC3)c3cnn(C(C)C)c3n2)c1.CNCC(O)COc1cccc(-c2cc(NCc3cnn(C)c3C)c3cnn(C(C)C)c3n2)c1.CNCC(O)COc1cccc(-c2cc(NS(=O)(=O)N(C)C)c3cnn(C(C)C)c3n2)c1.CNCC(O)COc1cccc(-c2cc(N[C@H]3CO[C@@H]4OCC[C@@H]43)c3cnn(C(C)C)c3n2)c1
InChIInChI=1S/C26H37N5O3.C25H33N7O2.C25H34N6O3.C25H33N5O4.C21H30N6O4S/c1-18(2)31-26-23(15-28-31)25(30(4)16-19-8-10-33-11-9-19)13-24(29-26)20-6-5-7-22(12-20)34-17-21(32)14-27-3;1-16(2)32-25-22(14-29-32)24(27-11-19-12-28-31(5)17(19)3)10-23(30-25)18-7-6-8-21(9-18)34-15-20(33)13-26-4;1-16(2)31-24-21(14-27-31)23(30-25(33)28-18-8-4-3-5-9-18)12-22(29-24)17-7-6-10-20(11-17)34-15-19(32)13-26;1-15(2)30-24-20(12-27-30)22(28-23-14-34-25-19(23)7-8-32-25)10-21(29-24)16-5-4-6-18(9-16)33-13-17(31)11-26-3;1-14(2)27-21-18(12-23-27)20(25-32(29,30)26(4)5)10-19(24-21)15-7-6-8-17(9-15)31-13-16(28)11-22-3/h5-7,12-13,15,18-19,21,27,32H,8-11,14,16-17H2,1-4H3;6-10,12,14,16,20,26,33H,11,13,15H2,1-5H3,(H,27,30);6-7,10-12,14,16,18-19,32H,3-5,8-9,13,15,26H2,1-2H3,(H2,28,29,30,33);4-6,9-10,12,15,17,19,23,25-26,31H,7-8,11,13-14H2,1-3H3,(H,28,29);6-10,12,14,16,22,28H,11,13H2,1-5H3,(H,24,25)/t;;;17?,19-,23+,25+;/m...1./s1
InChIKeyIWTPJJBPMQXQMJ-XDRYRNGSSA-N
XLogP15.29
TPSA538.34 Ų
H-Bond Donors15
H-Bond Acceptors41
Rotatable Bonds47
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002327.93
LogP ≤ 515.29
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1041

Analyze 1-[3-[4-[[(3aR,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-3-cyclohexylurea;1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;4-(dimethylsulfamoylamino)-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine;1-(methylamino)-3-[3-[4-[methyl(oxan-4-ylmethyl)amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-amino-3-[3-[(2R)-3-amino-2-hydroxypropoxy]-5-(4-morpholin-4-yl-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]propan-2-ol;1-amino-3-[3-(4-morpholin-4-yl-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-5-(trifluoromethoxy)phenoxy]propan-2-ol;1-[3-methoxy-5-[3-methyl-4-[methyl(oxan-4-yl)amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-(4-morpholin-4-yl-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-5-(trifluoromethyl)phenoxy]propan-2-ol
CID 157813002
1-[3-[4-(2-amino-3-pyridinyl)-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]methyl]-6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]methyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-(oxolan-3-ylmethyl)-6-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol
CID 159473722
1-[3-[4-[[(3aR,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-aminopropan-2-ol
CID 85472941
1-[3-[4-[[(3aR,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 85473188
6-[3-(3-Amino-2-hydroxypropoxy)phenyl]-4-[[3-[1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-(dimethylsulfamoylamino)pyrazolo[5,4-b]pyridin-1-yl]ethoxy]phenyl]methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridine
CID 123269872
1-[6-[3-(3-Amino-2-hydroxypropoxy)phenyl]-1-[1-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]cyclopropyl]ethyl]pyrazolo[5,4-b]pyridin-4-yl]-3-methylurea
CID 123297394
1-[3-[4-(2,3,3a,4,5,6a-Hexahydrofuro[2,3-b]furan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-aminopropan-2-ol
CID 123688133
1-[3-[4-(2,3,3a,4,5,6a-Hexahydrofuro[2,3-b]furan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 124030202
1-Amino-3-[3-[4-[[2-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-morpholin-4-ylpyrazolo[5,4-b]pyridin-1-yl]propyl]oxan-4-yl]amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol
CID 130279310
4-[(1,5-Dimethylpyrazol-4-yl)methylamino]-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-[4-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]sulfamoyl-methylamino]butan-2-yl]pyrazolo[5,4-b]pyridine
CID 130279315
1-[3-[4-[[(3R,3aR,6aR)-5-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[methyl(oxan-4-ylmethyl)amino]pyrazolo[5,4-b]pyridin-1-yl]propyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 130279316
1-[3-[7-[[(3S)-5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[[(3R)-5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[2-methoxyethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 130279346

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[(3aR,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-3-cyclohexylurea;1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;4-(dimethylsulfamoylamino)-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine;1-(methylamino)-3-[3-[4-[methyl(oxan-4-ylmethyl)amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-[3-[4-[[(3aR,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-3-cyclohexylurea;1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;4-(dimethylsulfamoylamino)-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine;1-(methylamino)-3-[3-[4-[methyl(oxan-4-ylmethyl)amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol (CID 158828623) is 1-[3-[4-[[(3aR,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-3-cyclohexylurea;1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;4-(dimethylsulfamoylamino)-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine;1-(methylamino)-3-[3-[4-[methyl(oxan-4-ylmethyl)amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-[3-[4-[[(3aR,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-3-cyclohexylurea;1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;4-(dimethylsulfamoylamino)-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine;1-(methylamino)-3-[3-[4-[methyl(oxan-4-ylmethyl)amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-[3-[4-[[(3aR,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-3-cyclohexylurea;1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;4-(dimethylsulfamoylamino)-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine;1-(methylamino)-3-[3-[4-[methyl(oxan-4-ylmethyl)amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol is CC(C)n1ncc2c(NC(=O)NC3CCCCC3)cc(-c3cccc(OCC(O)CN)c3)nc21.CNCC(O)COc1cccc(-c2cc(N(C)CC3CCOCC3)c3cnn(C(C)C)c3n2)c1.CNCC(O)COc1cccc(-c2cc(NCc3cnn(C)c3C)c3cnn(C(C)C)c3n2)c1.CNCC(O)COc1cccc(-c2cc(NS(=O)(=O)N(C)C)c3cnn(C(C)C)c3n2)c1.CNCC(O)COc1cccc(-c2cc(N[C@H]3CO[C@@H]4OCC[C@@H]43)c3cnn(C(C)C)c3n2)c1.
What is the InChIKey of 1-[3-[4-[[(3aR,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-3-cyclohexylurea;1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;4-(dimethylsulfamoylamino)-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine;1-(methylamino)-3-[3-[4-[methyl(oxan-4-ylmethyl)amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol?
The InChIKey is IWTPJJBPMQXQMJ-XDRYRNGSSA-N. The full InChI is InChI=1S/C26H37N5O3.C25H33N7O2.C25H34N6O3.C25H33N5O4.C21H30N6O4S/c1-18(2)31-26-23(15-28-31)25(30(4)16-19-8-10-33-11-9-19)13-24(29-26)20-6-5-7-22(12-20)34-17-21(32)14-27-3;1-16(2)32-25-22(14-29-32)24(27-11-19-12-28-31(5)17(19)3)10-23(30-25)18-7-6-8-21(9-18)34-15-20(33)13-26-4;1-16(2)31-24-21(14-27-31)23(30-25(33)28-18-8-4-3-5-9-18)12-22(29-24)17-7-6-10-20(11-17)34-15-19(32)13-26;1-15(2)30-24-20(12-27-30)22(28-23-14-34-25-19(23)7-8-32-25)10-21(29-24)16-5-4-6-18(9-16)33-13-17(31)11-26-3;1-14(2)27-21-18(12-23-27)20(25-32(29,30)26(4)5)10-19(24-21)15-7-6-8-17(9-15)31-13-16(28)11-22-3/h5-7,12-13,15,18-19,21,27,32H,8-11,14,16-17H2,1-4H3;6-10,12,14,16,20,26,33H,11,13,15H2,1-5H3,(H,27,30);6-7,10-12,14,16,18-19,32H,3-5,8-9,13,15,26H2,1-2H3,(H2,28,29,30,33);4-6,9-10,12,15,17,19,23,25-26,31H,7-8,11,13-14H2,1-3H3,(H,28,29);6-10,12,14,16,22,28H,11,13H2,1-5H3,(H,24,25)/t;;;17?,19-,23+,25+;/m...1./s1.
What are the key properties of 1-[3-[4-[[(3aR,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-3-cyclohexylurea;1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;4-(dimethylsulfamoylamino)-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine;1-(methylamino)-3-[3-[4-[methyl(oxan-4-ylmethyl)amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol?
1-[3-[4-[[(3aR,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-3-cyclohexylurea;1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;4-(dimethylsulfamoylamino)-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine;1-(methylamino)-3-[3-[4-[methyl(oxan-4-ylmethyl)amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol has a molecular weight of 2327.93 g/mol, XLogP of 15.29, 47 rotatable bonds, 15 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[[(3aR,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-3-cyclohexylurea;1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;4-(dimethylsulfamoylamino)-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine;1-(methylamino)-3-[3-[4-[methyl(oxan-4-ylmethyl)amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 158828623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).