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

C129H170F6N26O15 — CID 159473722

IUPAC1-[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
SMILESCNCC(O)COc1cccc(-c2nc(CC3CCOC3)c(C)c(N3CCNC(C(F)(F)F)C3)n2)c1.CNCC(O)COc1cccc(-c2nc(C[C@@H]3CCOC3)c(C)c(-c3cccnc3N)n2)c1.CNCC(O)COc1cccc(-c2nc(C[C@@H]3CCOC3)c(C)c(-c3cnn(CC(F)(F)F)c3)n2)c1.CNCC(O)COc1cccc(-c2nc(C[C@@H]3CCOC3)c(C)c(C3=CC(C)(C)NC(C)(C)C3)n2)c1.CNCC(O)COc1cccc(-c2nc(C[C@@H]3CCOC3)c(C)c(N3CCn4cnnc4C3)n2)c1
InChIInChI=1S/C29H42N4O3.C25H34F3N5O3.C25H30F3N5O3.C25H33N7O3.C25H31N5O3/c1-19-25(12-20-10-11-35-17-20)31-27(21-8-7-9-24(13-21)36-18-23(34)16-30-6)32-26(19)22-14-28(2,3)33-29(4,5)15-22;1-16-21(10-17-6-9-35-14-17)31-23(18-4-3-5-20(11-18)36-15-19(34)12-29-2)32-24(16)33-8-7-30-22(13-33)25(26,27)28;1-16-22(8-17-6-7-35-13-17)31-24(18-4-3-5-21(9-18)36-14-20(34)11-29-2)32-23(16)19-10-30-33(12-19)15-25(26,27)28;1-17-22(10-18-6-9-34-14-18)28-24(19-4-3-5-21(11-19)35-15-20(33)12-26-2)29-25(17)31-7-8-32-16-27-30-23(32)13-31;1-16-22(11-17-8-10-32-14-17)29-25(30-23(16)21-7-4-9-28-24(21)26)18-5-3-6-20(12-18)33-15-19(31)13-27-2/h7-9,13-14,20,23,30,33-34H,10-12,15-18H2,1-6H3;3-5,11,17,19,22,29-30,34H,6-10,12-15H2,1-2H3;3-5,9-10,12,17,20,29,34H,6-8,11,13-15H2,1-2H3;3-5,11,16,18,20,26,33H,6-10,12-15H2,1-2H3;3-7,9,12,17,19,27,31H,8,10-11,13-15H2,1-2H3,(H2,26,28)/t20-,23?;;17-,20?;18-,20?;17-,19?/m0.000/s1
InChIKeyLWCPVCBVDOGVMZ-KDVKYHENSA-N
MW2438.93 g/mol
LogP13.91
Rot. Bonds46

About 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

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 (PubChem CID 159473722) has the molecular formula C129H170F6N26O15 and a molecular weight of 2438.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID159473722
Molecular FormulaC129H170F6N26O15
Molecular Weight2438.93 g/mol
Exact Mass2437.32
IUPAC Name1-[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
SMILESCNCC(O)COc1cccc(-c2nc(CC3CCOC3)c(C)c(N3CCNC(C(F)(F)F)C3)n2)c1.CNCC(O)COc1cccc(-c2nc(C[C@@H]3CCOC3)c(C)c(-c3cccnc3N)n2)c1.CNCC(O)COc1cccc(-c2nc(C[C@@H]3CCOC3)c(C)c(-c3cnn(CC(F)(F)F)c3)n2)c1.CNCC(O)COc1cccc(-c2nc(C[C@@H]3CCOC3)c(C)c(C3=CC(C)(C)NC(C)(C)C3)n2)c1.CNCC(O)COc1cccc(-c2nc(C[C@@H]3CCOC3)c(C)c(N3CCn4cnnc4C3)n2)c1
InChIInChI=1S/C29H42N4O3.C25H34F3N5O3.C25H30F3N5O3.C25H33N7O3.C25H31N5O3/c1-19-25(12-20-10-11-35-17-20)31-27(21-8-7-9-24(13-21)36-18-23(34)16-30-6)32-26(19)22-14-28(2,3)33-29(4,5)15-22;1-16-21(10-17-6-9-35-14-17)31-23(18-4-3-5-20(11-18)36-15-19(34)12-29-2)32-24(16)33-8-7-30-22(13-33)25(26,27)28;1-16-22(8-17-6-7-35-13-17)31-24(18-4-3-5-21(9-18)36-14-20(34)11-29-2)32-23(16)19-10-30-33(12-19)15-25(26,27)28;1-17-22(10-18-6-9-34-14-18)28-24(19-4-3-5-21(11-19)35-15-20(33)12-26-2)29-25(17)31-7-8-32-16-27-30-23(32)13-31;1-16-22(11-17-8-10-32-14-17)29-25(30-23(16)21-7-4-9-28-24(21)26)18-5-3-6-20(12-18)33-15-19(31)13-27-2/h7-9,13-14,20,23,30,33-34H,10-12,15-18H2,1-6H3;3-5,11,17,19,22,29-30,34H,6-10,12-15H2,1-2H3;3-5,9-10,12,17,20,29,34H,6-8,11,13-15H2,1-2H3;3-5,11,16,18,20,26,33H,6-10,12-15H2,1-2H3;3-7,9,12,17,19,27,31H,8,10-11,13-15H2,1-2H3,(H2,26,28)/t20-,23?;;17-,20?;18-,20?;17-,19?/m0.000/s1
InChIKeyLWCPVCBVDOGVMZ-KDVKYHENSA-N
XLogP13.91
TPSA500.48 Ų
H-Bond Donors13
H-Bond Acceptors41
Rotatable Bonds46
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002438.93
LogP ≤ 513.91
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1041

Analyze 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 with MolForge

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Related Compounds

1-[4-(2-hydroxyethoxy)-N-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]anilino]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 90738642
3,5-Bis[6-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]pentane-1,4-diol
CID 90940313
3-[4-Amino-1-[1-[3-[6-[2-(1-methylpiperidin-4-yl)ethoxy]pyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 118572990
3-[4-Amino-1-[1-[3-[6-[2-(4-methylpiperazin-1-yl)ethoxy]pyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 118573048
3-[4-Amino-1-[1-[3-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 118573291
4-[[1-[4-[5-[(4-Aminocyclohexyl)amino]-1-[4-[5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-5-yl]amino]cyclohexan-1-ol
CID 123392035
2-[4-amino-1-[2-[4-[[2-[4-amino-1-[1-[[2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-yl]oxy]propan-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-5-yl]oxy]-2-methylimidazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol
CID 123808231
2-amino-2-[[4-(difluoromethyl)-6-[2-(difluoromethyl)pyridin-4-yl]pyridin-3-yl]oxymethyl]-4-methylpentan-1-ol;(2S)-1-[2-(fluoromethyl)-6-pyrazolo[1,5-a]pyrimidin-7-ylpyridin-3-yl]oxy-2,4-dimethylpentan-2-amine
CID 137459502
(7S)-2,7-diamino-2-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxymethyl]-6-[[2-(fluoromethyl)-6-pyrazolo[1,5-a]pyrimidin-7-yl-3-pyridinyl]oxy]-4,7,9-trimethyldecan-1-ol
CID 137459504
7-(2,2-difluoroethoxy)-8-[6-(3,5-difluorophenyl)-3-[[[7-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-1,5-naphthyridin-4-yl]amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-N-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine
CID 143835060
3-[3-[2-[3-(3,4-dimethoxyphenyl)-7-[(4-fluorophenyl)methylamino]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]ethoxy]-4-methoxyphenyl]-2,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 156102848
N-(3,5-difluorophenyl)-8-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(3,5-difluorophenyl)-8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(3-fluorophenyl)-8-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-(3-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-(3-methoxyphenyl)-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-(3-methoxyphenyl)-N-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 157068880

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNCC(O)COc1cccc(-c2nc(CC3CCOC3)c(C)c(N3CCNC(C(F)(F)F)C3)n2)c1.CNCC(O)COc1cccc(-c2nc(C[C@@H]3CCOC3)c(C)c(-c3cccnc3N)n2)c1.CNCC(O)COc1cccc(-c2nc(C[C@@H]3CCOC3)c(C)c(-c3cnn(CC(F)(F)F)c3)n2)c1.CNCC(O)COc1cccc(-c2nc(C[C@@H]3CCOC3)c(C)c(C3=CC(C)(C)NC(C)(C)C3)n2)c1.CNCC(O)COc1cccc(-c2nc(C[C@@H]3CCOC3)c(C)c(N3CCn4cnnc4C3)n2)c1.
What is the InChIKey of 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?
The InChIKey is LWCPVCBVDOGVMZ-KDVKYHENSA-N. The full InChI is InChI=1S/C29H42N4O3.C25H34F3N5O3.C25H30F3N5O3.C25H33N7O3.C25H31N5O3/c1-19-25(12-20-10-11-35-17-20)31-27(21-8-7-9-24(13-21)36-18-23(34)16-30-6)32-26(19)22-14-28(2,3)33-29(4,5)15-22;1-16-21(10-17-6-9-35-14-17)31-23(18-4-3-5-20(11-18)36-15-19(34)12-29-2)32-24(16)33-8-7-30-22(13-33)25(26,27)28;1-16-22(8-17-6-7-35-13-17)31-24(18-4-3-5-21(9-18)36-14-20(34)11-29-2)32-23(16)19-10-30-33(12-19)15-25(26,27)28;1-17-22(10-18-6-9-34-14-18)28-24(19-4-3-5-21(11-19)35-15-20(33)12-26-2)29-25(17)31-7-8-32-16-27-30-23(32)13-31;1-16-22(11-17-8-10-32-14-17)29-25(30-23(16)21-7-4-9-28-24(21)26)18-5-3-6-20(12-18)33-15-19(31)13-27-2/h7-9,13-14,20,23,30,33-34H,10-12,15-18H2,1-6H3;3-5,11,17,19,22,29-30,34H,6-10,12-15H2,1-2H3;3-5,9-10,12,17,20,29,34H,6-8,11,13-15H2,1-2H3;3-5,11,16,18,20,26,33H,6-10,12-15H2,1-2H3;3-7,9,12,17,19,27,31H,8,10-11,13-15H2,1-2H3,(H2,26,28)/t20-,23?;;17-,20?;18-,20?;17-,19?/m0.000/s1.
What are the key properties of 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?
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 has a molecular weight of 2438.93 g/mol, XLogP of 13.91, 46 rotatable bonds, 13 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159473722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).