(2R)-1-[4-chloro-3-[5-chloro-4-(2,3-dihydro-1H-indol-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;bis((2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3-ethylcyclobutyl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol);(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[2-[(2S)-oxolan-2-yl]ethyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1S,3R)-3-methoxycyclopentyl]-methylamino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1R,3R)-3-methoxycyclopentyl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C158H192Cl10N26O21 — CID 157401870

IUPAC(2R)-1-[4-chloro-3-[5-chloro-4-(2,3-dihydro-1H-indol-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;bis((2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3-ethylcyclobutyl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol);(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[2-[(2S)-oxolan-2-yl]ethyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1S,3R)-3-methoxycyclopentyl]-methylamino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1R,3R)-3-methoxycyclopentyl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCCC1CC(Cc2nc(-c3cc(OC[C@H](O)CNC)ccc3Cl)nc(-c3c(C)noc3C)c2Cl)C1.CCC1CC(Cc2nc(-c3cc(OC[C@H](O)CNC)ccc3Cl)nc(-c3c(C)noc3C)c2Cl)C1.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N(C)[C@H]3CC[C@@H](OC)C3)n2)c1.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(Cl)c(C3Cc4ccccc4N3)n2)c1.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(CC[C@H]3CCCO3)c(Cl)c(-c3c(C)noc3C)n2)c1.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(C[C@H]3CC[C@@H](OC)C3)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C27H27Cl2N5O3.C27H36ClN5O4.C27H35ClN4O4.2C26H32Cl2N4O3.C25H30Cl2N4O4/c1-14-23(15(2)37-34-14)26-24(29)25(22-10-16-6-4-5-7-21(16)31-22)32-27(33-26)19-11-18(8-9-20(19)28)36-13-17(35)12-30-3;1-15-25(24-16(2)32-37-17(24)3)30-26(31-27(15)33(5)18-7-8-20(11-18)35-6)22-12-21(9-10-23(22)28)36-14-19(34)13-29-4;1-15-24(11-18-6-7-20(10-18)34-5)30-27(31-26(15)25-16(2)32-36-17(25)3)22-12-21(8-9-23(22)28)35-14-19(33)13-29-4;2*1-5-16-8-17(9-16)10-22-24(28)25(23-14(2)32-35-15(23)3)31-26(30-22)20-11-19(6-7-21(20)27)34-13-18(33)12-29-4;1-14-22(15(2)35-31-14)24-23(27)21(9-7-17-5-4-10-33-17)29-25(30-24)19-11-18(6-8-20(19)26)34-13-16(32)12-28-3/h4-9,11,17,22,30-31,35H,10,12-13H2,1-3H3;9-10,12,18-20,29,34H,7-8,11,13-14H2,1-6H3;8-9,12,18-20,29,33H,6-7,10-11,13-14H2,1-5H3;2*6-7,11,16-18,29,33H,5,8-10,12-13H2,1-4H3;6,8,11,16-17,28,32H,4-5,7,9-10,12-13H2,1-3H3/t17-,22?;2*18-,19+,20+;2*16?,17?,18-;16-,17-/m100111/s1
InChIKeyBNGMVQWNJOLKRN-VRFLPVNLSA-N
MW3145.96 g/mol
LogP30.54
Rot. Bonds58

About (2R)-1-[4-chloro-3-[5-chloro-4-(2,3-dihydro-1H-indol-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;bis((2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3-ethylcyclobutyl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol);(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[2-[(2S)-oxolan-2-yl]ethyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1S,3R)-3-methoxycyclopentyl]-methylamino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1R,3R)-3-methoxycyclopentyl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

(2R)-1-[4-chloro-3-[5-chloro-4-(2,3-dihydro-1H-indol-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;bis((2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3-ethylcyclobutyl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol);(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[2-[(2S)-oxolan-2-yl]ethyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1S,3R)-3-methoxycyclopentyl]-methylamino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1R,3R)-3-methoxycyclopentyl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 157401870) has the molecular formula C158H192Cl10N26O21 and a molecular weight of 3145.96 g/mol. Its IUPAC name is (2R)-1-[4-chloro-3-[5-chloro-4-(2,3-dihydro-1H-indol-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;bis((2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3-ethylcyclobutyl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol);(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[2-[(2S)-oxolan-2-yl]ethyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1S,3R)-3-methoxycyclopentyl]-methylamino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1R,3R)-3-methoxycyclopentyl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-chloro-3-[5-chloro-4-(2,3-dihydro-1H-indol-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;bis((2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3-ethylcyclobutyl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol);(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[2-[(2S)-oxolan-2-yl]ethyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1S,3R)-3-methoxycyclopentyl]-methylamino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1R,3R)-3-methoxycyclopentyl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID157401870
Molecular FormulaC158H192Cl10N26O21
Molecular Weight3145.96 g/mol
Exact Mass3139.16
IUPAC Name(2R)-1-[4-chloro-3-[5-chloro-4-(2,3-dihydro-1H-indol-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;bis((2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3-ethylcyclobutyl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol);(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[2-[(2S)-oxolan-2-yl]ethyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1S,3R)-3-methoxycyclopentyl]-methylamino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1R,3R)-3-methoxycyclopentyl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCCC1CC(Cc2nc(-c3cc(OC[C@H](O)CNC)ccc3Cl)nc(-c3c(C)noc3C)c2Cl)C1.CCC1CC(Cc2nc(-c3cc(OC[C@H](O)CNC)ccc3Cl)nc(-c3c(C)noc3C)c2Cl)C1.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N(C)[C@H]3CC[C@@H](OC)C3)n2)c1.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(Cl)c(C3Cc4ccccc4N3)n2)c1.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(CC[C@H]3CCCO3)c(Cl)c(-c3c(C)noc3C)n2)c1.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(C[C@H]3CC[C@@H](OC)C3)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C27H27Cl2N5O3.C27H36ClN5O4.C27H35ClN4O4.2C26H32Cl2N4O3.C25H30Cl2N4O4/c1-14-23(15(2)37-34-14)26-24(29)25(22-10-16-6-4-5-7-21(16)31-22)32-27(33-26)19-11-18(8-9-20(19)28)36-13-17(35)12-30-3;1-15-25(24-16(2)32-37-17(24)3)30-26(31-27(15)33(5)18-7-8-20(11-18)35-6)22-12-21(9-10-23(22)28)36-14-19(34)13-29-4;1-15-24(11-18-6-7-20(10-18)34-5)30-27(31-26(15)25-16(2)32-36-17(25)3)22-12-21(8-9-23(22)28)35-14-19(33)13-29-4;2*1-5-16-8-17(9-16)10-22-24(28)25(23-14(2)32-35-15(23)3)31-26(30-22)20-11-19(6-7-21(20)27)34-13-18(33)12-29-4;1-14-22(15(2)35-31-14)24-23(27)21(9-7-17-5-4-10-33-17)29-25(30-24)19-11-18(6-8-20(19)26)34-13-16(32)12-28-3/h4-9,11,17,22,30-31,35H,10,12-13H2,1-3H3;9-10,12,18-20,29,34H,7-8,11,13-14H2,1-6H3;8-9,12,18-20,29,33H,6-7,10-11,13-14H2,1-5H3;2*6-7,11,16-18,29,33H,5,8-10,12-13H2,1-4H3;6,8,11,16-17,28,32H,4-5,7,9-10,12-13H2,1-3H3/t17-,22?;2*18-,19+,20+;2*16?,17?,18-;16-,17-/m100111/s1
InChIKeyBNGMVQWNJOLKRN-VRFLPVNLSA-N
XLogP30.54
TPSA602.76 Ų
H-Bond Donors13
H-Bond Acceptors47
Rotatable Bonds58
Heavy Atoms215
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003145.96
LogP ≤ 530.54
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1047

Analyze (2R)-1-[4-chloro-3-[5-chloro-4-(2,3-dihydro-1H-indol-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;bis((2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3-ethylcyclobutyl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol);(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[2-[(2S)-oxolan-2-yl]ethyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1S,3R)-3-methoxycyclopentyl]-methylamino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1R,3R)-3-methoxycyclopentyl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

CID 157714821
CID 157714821
CID 157736509
CID 157736509
(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1S,4S)-5-(2-fluoropropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-[(3S)-oxolan-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(7-fluoro-2-azaspiro[3.5]nonan-2-yl)-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(1S,6S)-7-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-4-(2,2-difluoroethyl)-2-oxa-4,7-diazabicyclo[4.2.1]nonan-3-one;(2R)-1-[3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]pentan-2-ol
CID 157832793
CID 159329211
CID 159329211
CID 159540187
CID 159540187
CID 159726738
CID 159726738
CID 160033862
CID 160033862
CID 161461208
CID 161461208
1-[4-chloro-3-[4-(2-cyclohexylethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[[1-(1,1-difluoroethyl)cyclopropyl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[3-(2-methoxyprop-2-enyl)azetidin-1-yl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[[(1S,3R)-3-methylcyclohexyl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]propan-2-ol
CID 161589085
CID 161887517
CID 161887517
(2R)-1-[4-chloro-3-[5-chloro-4-(2,3-dihydro-1H-indol-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 132041151
1-[3-chloro-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3,5-dimethyl-2H-pyrrol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(2-methyloxan-4-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3-fluoro-3-methylcyclopentyl)methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]-2-methylpiperidine-1-carboxylate;methyl 4-[[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate
CID 157051067

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-chloro-3-[5-chloro-4-(2,3-dihydro-1H-indol-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;bis((2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3-ethylcyclobutyl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol);(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[2-[(2S)-oxolan-2-yl]ethyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1S,3R)-3-methoxycyclopentyl]-methylamino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1R,3R)-3-methoxycyclopentyl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of (2R)-1-[4-chloro-3-[5-chloro-4-(2,3-dihydro-1H-indol-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;bis((2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3-ethylcyclobutyl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol);(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[2-[(2S)-oxolan-2-yl]ethyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1S,3R)-3-methoxycyclopentyl]-methylamino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1R,3R)-3-methoxycyclopentyl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 157401870) is (2R)-1-[4-chloro-3-[5-chloro-4-(2,3-dihydro-1H-indol-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;bis((2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3-ethylcyclobutyl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol);(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[2-[(2S)-oxolan-2-yl]ethyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1S,3R)-3-methoxycyclopentyl]-methylamino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1R,3R)-3-methoxycyclopentyl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for (2R)-1-[4-chloro-3-[5-chloro-4-(2,3-dihydro-1H-indol-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;bis((2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3-ethylcyclobutyl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol);(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[2-[(2S)-oxolan-2-yl]ethyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1S,3R)-3-methoxycyclopentyl]-methylamino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1R,3R)-3-methoxycyclopentyl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for (2R)-1-[4-chloro-3-[5-chloro-4-(2,3-dihydro-1H-indol-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;bis((2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3-ethylcyclobutyl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol);(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[2-[(2S)-oxolan-2-yl]ethyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1S,3R)-3-methoxycyclopentyl]-methylamino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1R,3R)-3-methoxycyclopentyl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CCC1CC(Cc2nc(-c3cc(OC[C@H](O)CNC)ccc3Cl)nc(-c3c(C)noc3C)c2Cl)C1.CCC1CC(Cc2nc(-c3cc(OC[C@H](O)CNC)ccc3Cl)nc(-c3c(C)noc3C)c2Cl)C1.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N(C)[C@H]3CC[C@@H](OC)C3)n2)c1.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(Cl)c(C3Cc4ccccc4N3)n2)c1.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(CC[C@H]3CCCO3)c(Cl)c(-c3c(C)noc3C)n2)c1.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(C[C@H]3CC[C@@H](OC)C3)c(C)c(-c3c(C)noc3C)n2)c1.
What is the InChIKey of (2R)-1-[4-chloro-3-[5-chloro-4-(2,3-dihydro-1H-indol-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;bis((2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3-ethylcyclobutyl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol);(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[2-[(2S)-oxolan-2-yl]ethyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1S,3R)-3-methoxycyclopentyl]-methylamino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1R,3R)-3-methoxycyclopentyl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is BNGMVQWNJOLKRN-VRFLPVNLSA-N. The full InChI is InChI=1S/C27H27Cl2N5O3.C27H36ClN5O4.C27H35ClN4O4.2C26H32Cl2N4O3.C25H30Cl2N4O4/c1-14-23(15(2)37-34-14)26-24(29)25(22-10-16-6-4-5-7-21(16)31-22)32-27(33-26)19-11-18(8-9-20(19)28)36-13-17(35)12-30-3;1-15-25(24-16(2)32-37-17(24)3)30-26(31-27(15)33(5)18-7-8-20(11-18)35-6)22-12-21(9-10-23(22)28)36-14-19(34)13-29-4;1-15-24(11-18-6-7-20(10-18)34-5)30-27(31-26(15)25-16(2)32-36-17(25)3)22-12-21(8-9-23(22)28)35-14-19(33)13-29-4;2*1-5-16-8-17(9-16)10-22-24(28)25(23-14(2)32-35-15(23)3)31-26(30-22)20-11-19(6-7-21(20)27)34-13-18(33)12-29-4;1-14-22(15(2)35-31-14)24-23(27)21(9-7-17-5-4-10-33-17)29-25(30-24)19-11-18(6-8-20(19)26)34-13-16(32)12-28-3/h4-9,11,17,22,30-31,35H,10,12-13H2,1-3H3;9-10,12,18-20,29,34H,7-8,11,13-14H2,1-6H3;8-9,12,18-20,29,33H,6-7,10-11,13-14H2,1-5H3;2*6-7,11,16-18,29,33H,5,8-10,12-13H2,1-4H3;6,8,11,16-17,28,32H,4-5,7,9-10,12-13H2,1-3H3/t17-,22?;2*18-,19+,20+;2*16?,17?,18-;16-,17-/m100111/s1.
What are the key properties of (2R)-1-[4-chloro-3-[5-chloro-4-(2,3-dihydro-1H-indol-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;bis((2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3-ethylcyclobutyl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol);(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[2-[(2S)-oxolan-2-yl]ethyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1S,3R)-3-methoxycyclopentyl]-methylamino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1R,3R)-3-methoxycyclopentyl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
(2R)-1-[4-chloro-3-[5-chloro-4-(2,3-dihydro-1H-indol-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;bis((2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3-ethylcyclobutyl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol);(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[2-[(2S)-oxolan-2-yl]ethyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1S,3R)-3-methoxycyclopentyl]-methylamino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1R,3R)-3-methoxycyclopentyl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 3145.96 g/mol, XLogP of 30.54, 58 rotatable bonds, 13 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-chloro-3-[5-chloro-4-(2,3-dihydro-1H-indol-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;bis((2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3-ethylcyclobutyl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol);(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[2-[(2S)-oxolan-2-yl]ethyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1S,3R)-3-methoxycyclopentyl]-methylamino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1R,3R)-3-methoxycyclopentyl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 157401870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).