1-[3-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-5-methyl-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(2,4-dimethyl-1H-pyrrol-3-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(piperidin-4-yl)amino]-6-phenylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-[methyl-(1-prop-1-en-2-ylpiperidin-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol

C130H174N26O15 — CID 158580411

IUPAC1-[3-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-5-methyl-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(2,4-dimethyl-1H-pyrrol-3-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(piperidin-4-yl)amino]-6-phenylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-[methyl-(1-prop-1-en-2-ylpiperidin-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol
SMILESC=C(C)N1CCC(N(C)c2cc(-c3ccncc3)nc(-c3cccc(OCC(O)CNC)c3)n2)CC1.CNCC(O)COc1cccc(-c2nc(-c3ccccc3)cc(N(C)C3CCNCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(-c3c(C)c[nH]c3C)n2)c1.CNCC(O)COc1cccc(-c2nc(N[C@H]3CO[C@H]4OCC[C@H]43)c(C)c(N3CCCCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(N[C@H]3CO[C@H]4OCC[C@H]43)cc(N3CCCCC3)n2)c1
InChIInChI=1S/C28H36N6O2.C26H37N5O4.C26H33N5O2.C25H35N5O4.C25H33N5O3/c1-20(2)34-14-10-23(11-15-34)33(4)27-17-26(21-8-12-30-13-9-21)31-28(32-27)22-6-5-7-25(16-22)36-19-24(35)18-29-3;1-17-23(28-22-16-35-26-21(22)9-12-33-26)29-24(30-25(17)31-10-4-3-5-11-31)18-7-6-8-20(13-18)34-15-19(32)14-27-2;1-27-17-22(32)18-33-23-10-6-9-20(15-23)26-29-24(19-7-4-3-5-8-19)16-25(30-26)31(2)21-11-13-28-14-12-21;1-26-14-18(31)15-33-19-7-5-6-17(12-19)24-28-22(13-23(29-24)30-9-3-2-4-10-30)27-21-16-34-25-20(21)8-11-32-25;1-16-13-27-17(2)24(16)22-12-23(28-19-7-9-32-10-8-19)30-25(29-22)18-5-4-6-21(11-18)33-15-20(31)14-26-3/h5-9,12-13,16-17,23-24,29,35H,1,10-11,14-15,18-19H2,2-4H3;6-8,13,19,21-22,26-27,32H,3-5,9-12,14-16H2,1-2H3,(H,28,29,30);3-10,15-16,21-22,27-28,32H,11-14,17-18H2,1-2H3;5-7,12-13,18,20-21,25-26,31H,2-4,8-11,14-16H2,1H3,(H,27,28,29);4-6,11-13,19-20,26-27,31H,7-10,14-15H2,1-3H3,(H,28,29,30)/t;19?,21-,22-,26+;;18?,20-,21-,25+;/m.0.0./s1
InChIKeyHTEMHPXURQZUAC-RXOUGMLLSA-N
MW2340.99 g/mol
LogP14.70
Rot. Bonds46

About 1-[3-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-5-methyl-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(2,4-dimethyl-1H-pyrrol-3-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(piperidin-4-yl)amino]-6-phenylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-[methyl-(1-prop-1-en-2-ylpiperidin-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol

1-[3-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-5-methyl-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(2,4-dimethyl-1H-pyrrol-3-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(piperidin-4-yl)amino]-6-phenylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-[methyl-(1-prop-1-en-2-ylpiperidin-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 158580411) has the molecular formula C130H174N26O15 and a molecular weight of 2340.99 g/mol. Its IUPAC name is 1-[3-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-5-methyl-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(2,4-dimethyl-1H-pyrrol-3-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(piperidin-4-yl)amino]-6-phenylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-[methyl-(1-prop-1-en-2-ylpiperidin-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-5-methyl-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(2,4-dimethyl-1H-pyrrol-3-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(piperidin-4-yl)amino]-6-phenylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-[methyl-(1-prop-1-en-2-ylpiperidin-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID158580411
Molecular FormulaC130H174N26O15
Molecular Weight2340.99 g/mol
Exact Mass2339.37
IUPAC Name1-[3-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-5-methyl-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(2,4-dimethyl-1H-pyrrol-3-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(piperidin-4-yl)amino]-6-phenylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-[methyl-(1-prop-1-en-2-ylpiperidin-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol
SMILESC=C(C)N1CCC(N(C)c2cc(-c3ccncc3)nc(-c3cccc(OCC(O)CNC)c3)n2)CC1.CNCC(O)COc1cccc(-c2nc(-c3ccccc3)cc(N(C)C3CCNCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(-c3c(C)c[nH]c3C)n2)c1.CNCC(O)COc1cccc(-c2nc(N[C@H]3CO[C@H]4OCC[C@H]43)c(C)c(N3CCCCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(N[C@H]3CO[C@H]4OCC[C@H]43)cc(N3CCCCC3)n2)c1
InChIInChI=1S/C28H36N6O2.C26H37N5O4.C26H33N5O2.C25H35N5O4.C25H33N5O3/c1-20(2)34-14-10-23(11-15-34)33(4)27-17-26(21-8-12-30-13-9-21)31-28(32-27)22-6-5-7-25(16-22)36-19-24(35)18-29-3;1-17-23(28-22-16-35-26-21(22)9-12-33-26)29-24(30-25(17)31-10-4-3-5-11-31)18-7-6-8-20(13-18)34-15-19(32)14-27-2;1-27-17-22(32)18-33-23-10-6-9-20(15-23)26-29-24(19-7-4-3-5-8-19)16-25(30-26)31(2)21-11-13-28-14-12-21;1-26-14-18(31)15-33-19-7-5-6-17(12-19)24-28-22(13-23(29-24)30-9-3-2-4-10-30)27-21-16-34-25-20(21)8-11-32-25;1-16-13-27-17(2)24(16)22-12-23(28-19-7-9-32-10-8-19)30-25(29-22)18-5-4-6-21(11-18)33-15-20(31)14-26-3/h5-9,12-13,16-17,23-24,29,35H,1,10-11,14-15,18-19H2,2-4H3;6-8,13,19,21-22,26-27,32H,3-5,9-12,14-16H2,1-2H3,(H,28,29,30);3-10,15-16,21-22,27-28,32H,11-14,17-18H2,1-2H3;5-7,12-13,18,20-21,25-26,31H,2-4,8-11,14-16H2,1H3,(H,27,28,29);4-6,11-13,19-20,26-27,31H,7-10,14-15H2,1-3H3,(H,28,29,30)/t;19?,21-,22-,26+;;18?,20-,21-,25+;/m.0.0./s1
InChIKeyHTEMHPXURQZUAC-RXOUGMLLSA-N
XLogP14.70
TPSA475.50 Ų
H-Bond Donors15
H-Bond Acceptors40
Rotatable Bonds46
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002340.99
LogP ≤ 514.70
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1040

Analyze 1-[3-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-5-methyl-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(2,4-dimethyl-1H-pyrrol-3-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(piperidin-4-yl)amino]-6-phenylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-[methyl-(1-prop-1-en-2-ylpiperidin-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol with MolForge

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Related Compounds

3-[[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(1H-imidazol-5-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[methyl-(2-methylpyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 158888972
1-[4-[4-[[5-Ethyl-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]amino]oxolan-2-yl]-3-[4-(2-imidazol-1-yl-4-pyridinyl)-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 123476692
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-[4-[(4R)-4-[[5-ethyl-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]amino]oxolan-2-yl]-3-[4-(2-imidazol-1-yl-4-pyridinyl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 144708160
1-(ethylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenoxy]propan-2-ol
CID 144708214
1-[3-[4-[[2-[2-[[2-hydroxy-3-[3-[4-(1H-imidazol-5-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propyl]amino]ethyl]pyrimidin-5-yl]-methylamino]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 145048004
1-(Ethylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol;methanamine;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol
CID 145048005
1-[3-[4-(cyclohexylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-phenylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol
CID 157439611
1-[3-[6-[cyclohexyl(methyl)amino]-2-morpholin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 157474532
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
1-[3-[6-[cyclohexyl(methyl)amino]-2-morpholin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-pyridin-3-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-(cyclohexylmethyl)-2-morpholin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-(cyclopentylmethyl)-5-methyl-2-morpholin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 159538956
1-amino-3-[3-(2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-4-yl)phenoxy]propan-2-ol;1-[3-[6-(cyclohexylamino)-2-(propan-2-ylamino)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-(cyclohexylmethyl)-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-cyclohexyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[2-(dimethylamino)-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 159604849

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-5-methyl-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(2,4-dimethyl-1H-pyrrol-3-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(piperidin-4-yl)amino]-6-phenylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-[methyl-(1-prop-1-en-2-ylpiperidin-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-[3-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-5-methyl-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(2,4-dimethyl-1H-pyrrol-3-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(piperidin-4-yl)amino]-6-phenylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-[methyl-(1-prop-1-en-2-ylpiperidin-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol (CID 158580411) is 1-[3-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-5-methyl-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(2,4-dimethyl-1H-pyrrol-3-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(piperidin-4-yl)amino]-6-phenylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-[methyl-(1-prop-1-en-2-ylpiperidin-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-[3-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-5-methyl-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(2,4-dimethyl-1H-pyrrol-3-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(piperidin-4-yl)amino]-6-phenylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-[methyl-(1-prop-1-en-2-ylpiperidin-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-[3-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-5-methyl-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(2,4-dimethyl-1H-pyrrol-3-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(piperidin-4-yl)amino]-6-phenylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-[methyl-(1-prop-1-en-2-ylpiperidin-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol is C=C(C)N1CCC(N(C)c2cc(-c3ccncc3)nc(-c3cccc(OCC(O)CNC)c3)n2)CC1.CNCC(O)COc1cccc(-c2nc(-c3ccccc3)cc(N(C)C3CCNCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(-c3c(C)c[nH]c3C)n2)c1.CNCC(O)COc1cccc(-c2nc(N[C@H]3CO[C@H]4OCC[C@H]43)c(C)c(N3CCCCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(N[C@H]3CO[C@H]4OCC[C@H]43)cc(N3CCCCC3)n2)c1.
What is the InChIKey of 1-[3-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-5-methyl-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(2,4-dimethyl-1H-pyrrol-3-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(piperidin-4-yl)amino]-6-phenylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-[methyl-(1-prop-1-en-2-ylpiperidin-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is HTEMHPXURQZUAC-RXOUGMLLSA-N. The full InChI is InChI=1S/C28H36N6O2.C26H37N5O4.C26H33N5O2.C25H35N5O4.C25H33N5O3/c1-20(2)34-14-10-23(11-15-34)33(4)27-17-26(21-8-12-30-13-9-21)31-28(32-27)22-6-5-7-25(16-22)36-19-24(35)18-29-3;1-17-23(28-22-16-35-26-21(22)9-12-33-26)29-24(30-25(17)31-10-4-3-5-11-31)18-7-6-8-20(13-18)34-15-19(32)14-27-2;1-27-17-22(32)18-33-23-10-6-9-20(15-23)26-29-24(19-7-4-3-5-8-19)16-25(30-26)31(2)21-11-13-28-14-12-21;1-26-14-18(31)15-33-19-7-5-6-17(12-19)24-28-22(13-23(29-24)30-9-3-2-4-10-30)27-21-16-34-25-20(21)8-11-32-25;1-16-13-27-17(2)24(16)22-12-23(28-19-7-9-32-10-8-19)30-25(29-22)18-5-4-6-21(11-18)33-15-20(31)14-26-3/h5-9,12-13,16-17,23-24,29,35H,1,10-11,14-15,18-19H2,2-4H3;6-8,13,19,21-22,26-27,32H,3-5,9-12,14-16H2,1-2H3,(H,28,29,30);3-10,15-16,21-22,27-28,32H,11-14,17-18H2,1-2H3;5-7,12-13,18,20-21,25-26,31H,2-4,8-11,14-16H2,1H3,(H,27,28,29);4-6,11-13,19-20,26-27,31H,7-10,14-15H2,1-3H3,(H,28,29,30)/t;19?,21-,22-,26+;;18?,20-,21-,25+;/m.0.0./s1.
What are the key properties of 1-[3-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-5-methyl-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(2,4-dimethyl-1H-pyrrol-3-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(piperidin-4-yl)amino]-6-phenylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-[methyl-(1-prop-1-en-2-ylpiperidin-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
1-[3-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-5-methyl-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(2,4-dimethyl-1H-pyrrol-3-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(piperidin-4-yl)amino]-6-phenylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-[methyl-(1-prop-1-en-2-ylpiperidin-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 2340.99 g/mol, XLogP of 14.70, 46 rotatable bonds, 15 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-5-methyl-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(2,4-dimethyl-1H-pyrrol-3-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(piperidin-4-yl)amino]-6-phenylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-[methyl-(1-prop-1-en-2-ylpiperidin-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 158580411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).