1-[3-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,4-dimethoxyphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-pyridin-3-ylpyrimidin-2-yl]phenoxy]propan-2-ol

C130H158F2N22O21S — CID 158189706

IUPAC1-[3-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,4-dimethoxyphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-pyridin-3-ylpyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(-c3ccc(C(C)(F)F)nc3)n2)c1.CNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(-c3ccc(OC)c(OC)c3)n2)c1.CNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(-c3ccc(S(C)(=O)=O)cc3)n2)c1.CNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(-c3ccc4c(c3)OCCO4)n2)c1.CNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(-c3cccnc3)n2)c1
InChIInChI=1S/C27H32N4O5.C27H34N4O5.C26H31F2N5O3.C26H32N4O5S.C24H29N5O3/c1-28-16-21(32)17-36-22-4-2-3-19(13-22)27-30-23(15-26(31-27)29-20-7-9-33-10-8-20)18-5-6-24-25(14-18)35-12-11-34-24;1-28-16-21(32)17-36-22-6-4-5-19(13-22)27-30-23(18-7-8-24(33-2)25(14-18)34-3)15-26(31-27)29-20-9-11-35-12-10-20;1-26(27,28)23-7-6-18(14-30-23)22-13-24(31-19-8-10-35-11-9-19)33-25(32-22)17-4-3-5-21(12-17)36-16-20(34)15-29-2;1-27-16-21(31)17-35-22-5-3-4-19(14-22)26-29-24(18-6-8-23(9-7-18)36(2,32)33)15-25(30-26)28-20-10-12-34-13-11-20;1-25-15-20(30)16-32-21-6-2-4-17(12-21)24-28-22(18-5-3-9-26-14-18)13-23(29-24)27-19-7-10-31-11-8-19/h2-6,13-15,20-21,28,32H,7-12,16-17H2,1H3,(H,29,30,31);4-8,13-15,20-21,28,32H,9-12,16-17H2,1-3H3,(H,29,30,31);3-7,12-14,19-20,29,34H,8-11,15-16H2,1-2H3,(H,31,32,33);3-9,14-15,20-21,27,31H,10-13,16-17H2,1-2H3,(H,28,29,30);2-6,9,12-14,19-20,25,30H,7-8,10-11,15-16H2,1H3,(H,27,28,29)
InChIKeyFZPBSGMJNVIDGU-UHFFFAOYSA-N
MW2434.89 g/mol
LogP15.90
Rot. Bonds49

About 1-[3-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,4-dimethoxyphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-pyridin-3-ylpyrimidin-2-yl]phenoxy]propan-2-ol

1-[3-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,4-dimethoxyphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-pyridin-3-ylpyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 158189706) has the molecular formula C130H158F2N22O21S and a molecular weight of 2434.89 g/mol. Its IUPAC name is 1-[3-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,4-dimethoxyphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-pyridin-3-ylpyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,4-dimethoxyphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-pyridin-3-ylpyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID158189706
Molecular FormulaC130H158F2N22O21S
Molecular Weight2434.89 g/mol
Exact Mass2433.17
IUPAC Name1-[3-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,4-dimethoxyphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-pyridin-3-ylpyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(-c3ccc(C(C)(F)F)nc3)n2)c1.CNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(-c3ccc(OC)c(OC)c3)n2)c1.CNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(-c3ccc(S(C)(=O)=O)cc3)n2)c1.CNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(-c3ccc4c(c3)OCCO4)n2)c1.CNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(-c3cccnc3)n2)c1
InChIInChI=1S/C27H32N4O5.C27H34N4O5.C26H31F2N5O3.C26H32N4O5S.C24H29N5O3/c1-28-16-21(32)17-36-22-4-2-3-19(13-22)27-30-23(15-26(31-27)29-20-7-9-33-10-8-20)18-5-6-24-25(14-18)35-12-11-34-24;1-28-16-21(32)17-36-22-6-4-5-19(13-22)27-30-23(18-7-8-24(33-2)25(14-18)34-3)15-26(31-27)29-20-9-11-35-12-10-20;1-26(27,28)23-7-6-18(14-30-23)22-13-24(31-19-8-10-35-11-9-19)33-25(32-22)17-4-3-5-21(12-17)36-16-20(34)15-29-2;1-27-16-21(31)17-35-22-5-3-4-19(14-22)26-29-24(18-6-8-23(9-7-18)36(2,32)33)15-25(30-26)28-20-10-12-34-13-11-20;1-25-15-20(30)16-32-21-6-2-4-17(12-21)24-28-22(18-5-3-9-26-14-18)13-23(29-24)27-19-7-10-31-11-8-19/h2-6,13-15,20-21,28,32H,7-12,16-17H2,1H3,(H,29,30,31);4-8,13-15,20-21,28,32H,9-12,16-17H2,1-3H3,(H,29,30,31);3-7,12-14,19-20,29,34H,8-11,15-16H2,1-2H3,(H,31,32,33);3-9,14-15,20-21,27,31H,10-13,16-17H2,1-2H3,(H,28,29,30);2-6,9,12-14,19-20,25,30H,7-8,10-11,15-16H2,1H3,(H,27,28,29)
InChIKeyFZPBSGMJNVIDGU-UHFFFAOYSA-N
XLogP15.90
TPSA539.49 Ų
H-Bond Donors15
H-Bond Acceptors43
Rotatable Bonds49
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002434.89
LogP ≤ 515.90
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1043

Analyze 1-[3-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,4-dimethoxyphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-pyridin-3-ylpyrimidin-2-yl]phenoxy]propan-2-ol with MolForge

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Related Compounds

3-[2-[[2-[3-[2-Hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxymethyl]-1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 145048194
1-[4-[2-[3-[2-Hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]butyl]pyrrolidin-2-one;1-[3-[4-(2-methoxy-4-pyridinyl)-6-pentylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-pentyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol
CID 157433162
N-[[4-(amino-methylidene-oxo-lambda6-sulfanyl)phenyl]methyl]-2-chloro-6,7-dimethoxyquinazolin-4-amine;N-[[4-(amino-methylidene-oxo-lambda6-sulfanyl)phenyl]methyl]-7,8-dimethoxyquinolin-4-amine;N-[[4-(amino-methylidene-oxo-lambda6-sulfanyl)phenyl]methyl]-6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-amine;N-[[4-(amino-methylidene-oxo-lambda6-sulfanyl)phenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine;N-[[4-(amino-methylidene-oxo-lambda6-sulfanyl)phenyl]methyl]-7-methoxyquinazolin-4-amine;6,7-dimethoxy-4-(4-methylsulfonylphenoxy)quinazoline;4-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]benzenesulfonamide;4-(6,7-dimethoxyquinolin-4-yl)benzenesulfonamide;4-[[(7-methoxy-2-methylquinazolin-4-yl)amino]methyl]benzenesulfonamide
CID 157632623
N-[2-(2,3-dimethoxyphenyl)ethyl]-4-pyrazin-2-yloxypiperidine-1-carboxamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-4-pyrimidin-2-yloxypiperidine-1-carboxamide;N-[(2,3-dimethoxyphenyl)methyl]-4-pyrimidin-2-yloxypiperidine-1-carboxamide;N-[2-(3-ethoxyphenyl)ethyl]-4-pyrimidin-2-yloxypiperidine-1-carboxamide;N-[1-(4-methylsulfonylphenyl)ethyl]-4-pyrimidin-2-yloxypiperidine-1-carboxamide;N-(2-phenylethyl)-4-pyrimidin-2-yloxypiperidine-1-carboxamide;N-(2-pyridin-2-ylethyl)-4-pyrimidin-2-yloxypiperidine-1-carboxamide;N-(2-pyridin-3-ylethyl)-4-pyrimidin-2-yloxypiperidine-1-carboxamide;N-(2-pyridin-4-ylethyl)-4-pyrimidin-2-yloxypiperidine-1-carboxamide;4-pyrimidin-2-yloxy-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxamide
CID 158853692
6-(3-fluoro-5-methoxyphenyl)-2-N-propan-2-yl-4-N-[2-(trifluoromethyl)-4-pyridinyl]-1,3,5-triazine-2,4-diamine;3-fluoro-5-[4-(propan-2-ylamino)-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]phenol;6-[3-fluoro-5-(trifluoromethyl)phenyl]-4-N-(3-methylsulfonylphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;6-(3-methylsulfonylphenyl)-2-N-propan-2-yl-4-N-[2-(trifluoromethyl)-4-pyridinyl]-1,3,5-triazine-2,4-diamine;1-[3-[4-(propan-2-ylamino)-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]phenyl]cyclopropan-1-ol;1-[3-[4-(propan-2-ylamino)-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]phenyl]ethanol
CID 159434190
1-[(4-anilino-6-phenyl-1,3,5-triazin-2-yl)amino]-2-methylpropan-2-ol;4-N-(2-ethoxy-4-pyridinyl)-6-phenyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;4-N-(3-ethylsulfonylphenyl)-6-phenyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;2-[3-[[4-phenyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;6-phenyl-2-N-propan-2-yl-4-N-(3-propylsulfonylphenyl)-1,3,5-triazine-2,4-diamine;6-phenyl-2-N-propan-2-yl-4-N-[2-(trifluoromethyl)-4-pyridinyl]-1,3,5-triazine-2,4-diamine
CID 160570947
N-[2-(2,3-dimethoxyphenyl)ethyl]-4-pyridin-2-yloxypiperidine-1-carboxamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-4-pyridin-2-yloxypiperidine-1-carboxamide;N-[1-(4-methylsulfonylphenyl)ethyl]-4-pyridin-2-yloxypiperidine-1-carboxamide;N-(2-phenylethyl)-4-pyridin-2-yloxypiperidine-1-carboxamide;N-(2-pyridin-2-ylethyl)-4-pyridin-2-yloxypiperidine-1-carboxamide;N-(2-pyridin-3-ylethyl)-4-pyridin-2-yloxypiperidine-1-carboxamide;N-(2-pyridin-4-ylethyl)-4-pyridin-2-yloxypiperidine-1-carboxamide;4-(pyridin-2-ylmethyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxamide
CID 160962778
1-[3-[4-[but-3-ynyl(methyl)amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[but-3-ynyl(methyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(cyclohexylmethyl)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(7H-cyclopenta[b]pyridin-3-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 161216227
N-[2-(3,4-dimethoxycyclohexyl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide;N-[2-(2,3-dimethoxyphenyl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide;N-[(2,3-dimethoxyphenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide;N-[2-(3-ethoxyphenyl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide;N-[(2-ethoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperidine-1-carboxamide;3-(hydroxymethyl)-N-[(4-methylsulfonylphenyl)methyl]piperidine-1-carboxamide;3-(hydroxymethyl)-N-(2-phenylethyl)piperidine-1-carboxamide;3-(hydroxymethyl)-N-(2-pyridin-3-ylethyl)piperidine-1-carboxamide;3-(hydroxymethyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxamide;N-[(4-phenoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperidine-1-carboxamide
CID 161295518
3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]-[[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]amino]propanenitrile
CID 123955744
1-[3-[4-[[2-[7-[2-[3-[2-Hydroxy-3-(methylamino)propoxy]phenyl]-6-[[2-[2-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dimethoxyphenyl]oxan-4-yl]amino]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]oxan-4-yl]amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 138618608
1-[3-[4-[Bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[but-3-ynyl(methyl)amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-phenylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 157907897

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,4-dimethoxyphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-pyridin-3-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-[3-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,4-dimethoxyphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-pyridin-3-ylpyrimidin-2-yl]phenoxy]propan-2-ol (CID 158189706) is 1-[3-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,4-dimethoxyphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-pyridin-3-ylpyrimidin-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-[3-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,4-dimethoxyphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-pyridin-3-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-[3-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,4-dimethoxyphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-pyridin-3-ylpyrimidin-2-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(-c3ccc(C(C)(F)F)nc3)n2)c1.CNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(-c3ccc(OC)c(OC)c3)n2)c1.CNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(-c3ccc(S(C)(=O)=O)cc3)n2)c1.CNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(-c3ccc4c(c3)OCCO4)n2)c1.CNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(-c3cccnc3)n2)c1.
What is the InChIKey of 1-[3-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,4-dimethoxyphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-pyridin-3-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is FZPBSGMJNVIDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5.C27H34N4O5.C26H31F2N5O3.C26H32N4O5S.C24H29N5O3/c1-28-16-21(32)17-36-22-4-2-3-19(13-22)27-30-23(15-26(31-27)29-20-7-9-33-10-8-20)18-5-6-24-25(14-18)35-12-11-34-24;1-28-16-21(32)17-36-22-6-4-5-19(13-22)27-30-23(18-7-8-24(33-2)25(14-18)34-3)15-26(31-27)29-20-9-11-35-12-10-20;1-26(27,28)23-7-6-18(14-30-23)22-13-24(31-19-8-10-35-11-9-19)33-25(32-22)17-4-3-5-21(12-17)36-16-20(34)15-29-2;1-27-16-21(31)17-35-22-5-3-4-19(14-22)26-29-24(18-6-8-23(9-7-18)36(2,32)33)15-25(30-26)28-20-10-12-34-13-11-20;1-25-15-20(30)16-32-21-6-2-4-17(12-21)24-28-22(18-5-3-9-26-14-18)13-23(29-24)27-19-7-10-31-11-8-19/h2-6,13-15,20-21,28,32H,7-12,16-17H2,1H3,(H,29,30,31);4-8,13-15,20-21,28,32H,9-12,16-17H2,1-3H3,(H,29,30,31);3-7,12-14,19-20,29,34H,8-11,15-16H2,1-2H3,(H,31,32,33);3-9,14-15,20-21,27,31H,10-13,16-17H2,1-2H3,(H,28,29,30);2-6,9,12-14,19-20,25,30H,7-8,10-11,15-16H2,1H3,(H,27,28,29).
What are the key properties of 1-[3-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,4-dimethoxyphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-pyridin-3-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
1-[3-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,4-dimethoxyphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-pyridin-3-ylpyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 2434.89 g/mol, XLogP of 15.90, 49 rotatable bonds, 15 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,4-dimethoxyphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-pyridin-3-ylpyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 158189706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).