(3S,4S,5S)-4-amino-5-methyl-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;6-fluoro-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;(2S,3S,4S)-1-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-2-methylpyrrolidine-3,4-diol;6-fluoro-5-propan-2-yloxy-3-[6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;(4S)-5-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;1-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one

C127H151F3N30O11 — CID 158285266

IUPAC(3S,4S,5S)-4-amino-5-methyl-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;6-fluoro-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;(2S,3S,4S)-1-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-2-methylpyrrolidine-3,4-diol;6-fluoro-5-propan-2-yloxy-3-[6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;(4S)-5-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;1-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCC(C)Oc1cc2c(cc1F)CN=C2c1cc(N2CCN(c3cnn(C)c3)CC2)ncn1.CC(C)Oc1cc2c(cc1F)CN=C2c1cc(N2C[C@@H](C)N(C)[C@@H](C)C2)ncn1.CC(C)Oc1cc2c(cc1F)CN=C2c1cc(N2C[C@H](O)[C@@H](O)[C@@H]2C)ncn1.CC(C)Oc1ccc2c(c1)C(c1cc(N3CC4C[C@H]3CO4)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3C[C@H](O)[C@@H](N)[C@@H]3C)ncn1)=NC2.CCC(=O)N1CCN(c2cc(C3=NCc4ccc(OC(C)C)cc43)ncn2)CC1
InChIInChI=1S/C23H26FN7O.C22H28FN5O.C22H27N5O2.C20H23FN4O3.C20H25N5O2.C20H22N4O2/c1-15(2)32-21-9-18-16(8-19(21)24)11-25-23(18)20-10-22(27-14-26-20)31-6-4-30(5-7-31)17-12-28-29(3)13-17;1-13(2)29-20-7-17-16(6-18(20)23)9-24-22(17)19-8-21(26-12-25-19)28-10-14(3)27(5)15(4)11-28;1-4-21(28)27-9-7-26(8-10-27)20-12-19(24-14-25-20)22-18-11-17(29-15(2)3)6-5-16(18)13-23-22;1-10(2)28-17-5-13-12(4-14(17)21)7-22-19(13)15-6-18(24-9-23-15)25-8-16(26)20(27)11(25)3;1-11(2)27-14-5-4-13-8-22-20(15(13)6-14)16-7-18(24-10-23-16)25-9-17(26)19(21)12(25)3;1-12(2)26-15-4-3-13-8-21-20(17(13)6-15)18-7-19(23-11-22-18)24-9-16-5-14(24)10-25-16/h8-10,12-15H,4-7,11H2,1-3H3;6-8,12-15H,9-11H2,1-5H3;5-6,11-12,14-15H,4,7-10,13H2,1-3H3;4-6,9-11,16,20,26-27H,7-8H2,1-3H3;4-7,10-12,17,19,26H,8-9,21H2,1-3H3;3-4,6-7,11-12,14,16H,5,8-10H2,1-2H3/t;14-,15+;;11-,16-,20-;12-,17-,19-;14-,16?/m...000/s1
InChIKeyGKRXXYKOAACNQD-PZCWYUKVSA-N
MW2330.80 g/mol
LogP14.56
Rot. Bonds26

About (3S,4S,5S)-4-amino-5-methyl-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;6-fluoro-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;(2S,3S,4S)-1-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-2-methylpyrrolidine-3,4-diol;6-fluoro-5-propan-2-yloxy-3-[6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;(4S)-5-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;1-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one

(3S,4S,5S)-4-amino-5-methyl-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;6-fluoro-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;(2S,3S,4S)-1-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-2-methylpyrrolidine-3,4-diol;6-fluoro-5-propan-2-yloxy-3-[6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;(4S)-5-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;1-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 158285266) has the molecular formula C127H151F3N30O11 and a molecular weight of 2330.80 g/mol. Its IUPAC name is (3S,4S,5S)-4-amino-5-methyl-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;6-fluoro-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;(2S,3S,4S)-1-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-2-methylpyrrolidine-3,4-diol;6-fluoro-5-propan-2-yloxy-3-[6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;(4S)-5-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;1-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(3S,4S,5S)-4-amino-5-methyl-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;6-fluoro-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;(2S,3S,4S)-1-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-2-methylpyrrolidine-3,4-diol;6-fluoro-5-propan-2-yloxy-3-[6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;(4S)-5-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;1-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID158285266
Molecular FormulaC127H151F3N30O11
Molecular Weight2330.80 g/mol
Exact Mass2329.21
IUPAC Name(3S,4S,5S)-4-amino-5-methyl-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;6-fluoro-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;(2S,3S,4S)-1-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-2-methylpyrrolidine-3,4-diol;6-fluoro-5-propan-2-yloxy-3-[6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;(4S)-5-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;1-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCC(C)Oc1cc2c(cc1F)CN=C2c1cc(N2CCN(c3cnn(C)c3)CC2)ncn1.CC(C)Oc1cc2c(cc1F)CN=C2c1cc(N2C[C@@H](C)N(C)[C@@H](C)C2)ncn1.CC(C)Oc1cc2c(cc1F)CN=C2c1cc(N2C[C@H](O)[C@@H](O)[C@@H]2C)ncn1.CC(C)Oc1ccc2c(c1)C(c1cc(N3CC4C[C@H]3CO4)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3C[C@H](O)[C@@H](N)[C@@H]3C)ncn1)=NC2.CCC(=O)N1CCN(c2cc(C3=NCc4ccc(OC(C)C)cc43)ncn2)CC1
InChIInChI=1S/C23H26FN7O.C22H28FN5O.C22H27N5O2.C20H23FN4O3.C20H25N5O2.C20H22N4O2/c1-15(2)32-21-9-18-16(8-19(21)24)11-25-23(18)20-10-22(27-14-26-20)31-6-4-30(5-7-31)17-12-28-29(3)13-17;1-13(2)29-20-7-17-16(6-18(20)23)9-24-22(17)19-8-21(26-12-25-19)28-10-14(3)27(5)15(4)11-28;1-4-21(28)27-9-7-26(8-10-27)20-12-19(24-14-25-20)22-18-11-17(29-15(2)3)6-5-16(18)13-23-22;1-10(2)28-17-5-13-12(4-14(17)21)7-22-19(13)15-6-18(24-9-23-15)25-8-16(26)20(27)11(25)3;1-11(2)27-14-5-4-13-8-22-20(15(13)6-14)16-7-18(24-10-23-16)25-9-17(26)19(21)12(25)3;1-12(2)26-15-4-3-13-8-21-20(17(13)6-15)18-7-19(23-11-22-18)24-9-16-5-14(24)10-25-16/h8-10,12-15H,4-7,11H2,1-3H3;6-8,12-15H,9-11H2,1-5H3;5-6,11-12,14-15H,4,7-10,13H2,1-3H3;4-6,9-11,16,20,26-27H,7-8H2,1-3H3;4-7,10-12,17,19,26H,8-9,21H2,1-3H3;3-4,6-7,11-12,14,16H,5,8-10H2,1-2H3/t;14-,15+;;11-,16-,20-;12-,17-,19-;14-,16?/m...000/s1
InChIKeyGKRXXYKOAACNQD-PZCWYUKVSA-N
XLogP14.56
TPSA444.21 Ų
H-Bond Donors4
H-Bond Acceptors40
Rotatable Bonds26
Heavy Atoms171
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002330.80
LogP ≤ 514.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1040

Analyze (3S,4S,5S)-4-amino-5-methyl-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;6-fluoro-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;(2S,3S,4S)-1-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-2-methylpyrrolidine-3,4-diol;6-fluoro-5-propan-2-yloxy-3-[6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;(4S)-5-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;1-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

1-Ethyl-3-[4-[6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-3-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]pyrrolidin-2-yl]-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea
CID 123201217
N-ethyl-2-[4-[[4-(4-ethylphenyl)-1-[[4-[[4-[4-[2-[4-[[4-(3-fluoro-4-propoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]morpholin-3-yl]-6-[3-fluoro-4-(3,3,3-trifluoropropoxy)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-5-methylpyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]acetamide
CID 123292907
(3S)-3-[4-[2-[2-[2-[2-[4-[1,1-bis[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
CID 156666081
4-[5-(1-cyclobutylpyrazol-4-yl)-2-(1-phenoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 157116905
2-[4-(Hydroxymethyl)phenoxy]-1-[3-[methyl-[4-(trifluoromethyl)pyridazin-3-yl]amino]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[3-[methyl-[3-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[3-[methyl-[4-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[3-[[4-(trifluoromethyl)pyridazin-3-yl]methyl]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[3-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-1-yl]ethanone
CID 157281704
CID 157523316
CID 157523316
3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;(3S,4S)-4-(dimethylamino)-1-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;(3S,4S)-4-methoxy-1-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;7-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,2-dimethylmorpholine;5-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 157675197
3-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;3-[6-(3-methoxyazetidin-1-yl)pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one;[(3S)-1-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol;[(3R)-1-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol;4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(trifluoromethyl)morpholine
CID 157764108
2-cyclopropyl-7-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;(1S,4S)-5-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;1-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol;5-(1-methylcyclopropyl)oxy-3-[6-(4-pyrazol-1-ylpiperidin-1-yl)pyrimidin-4-yl]-1H-isoindole;5-(1-methylcyclopropyl)oxy-3-[6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-isoindole
CID 157935057
5-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;N-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N-methyl-2-morpholin-4-ylpropanamide;2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-5-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine
CID 158575134
1-[3-[6-(difluoromethyl)-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;N-methyl-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide;N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide;1-[3-[7-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 158612452
1-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol
CID 158977421

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-4-amino-5-methyl-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;6-fluoro-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;(2S,3S,4S)-1-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-2-methylpyrrolidine-3,4-diol;6-fluoro-5-propan-2-yloxy-3-[6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;(4S)-5-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;1-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of (3S,4S,5S)-4-amino-5-methyl-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;6-fluoro-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;(2S,3S,4S)-1-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-2-methylpyrrolidine-3,4-diol;6-fluoro-5-propan-2-yloxy-3-[6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;(4S)-5-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;1-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 158285266) is (3S,4S,5S)-4-amino-5-methyl-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;6-fluoro-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;(2S,3S,4S)-1-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-2-methylpyrrolidine-3,4-diol;6-fluoro-5-propan-2-yloxy-3-[6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;(4S)-5-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;1-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (3S,4S,5S)-4-amino-5-methyl-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;6-fluoro-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;(2S,3S,4S)-1-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-2-methylpyrrolidine-3,4-diol;6-fluoro-5-propan-2-yloxy-3-[6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;(4S)-5-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;1-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (3S,4S,5S)-4-amino-5-methyl-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;6-fluoro-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;(2S,3S,4S)-1-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-2-methylpyrrolidine-3,4-diol;6-fluoro-5-propan-2-yloxy-3-[6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;(4S)-5-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;1-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one is CC(C)Oc1cc2c(cc1F)CN=C2c1cc(N2CCN(c3cnn(C)c3)CC2)ncn1.CC(C)Oc1cc2c(cc1F)CN=C2c1cc(N2C[C@@H](C)N(C)[C@@H](C)C2)ncn1.CC(C)Oc1cc2c(cc1F)CN=C2c1cc(N2C[C@H](O)[C@@H](O)[C@@H]2C)ncn1.CC(C)Oc1ccc2c(c1)C(c1cc(N3CC4C[C@H]3CO4)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3C[C@H](O)[C@@H](N)[C@@H]3C)ncn1)=NC2.CCC(=O)N1CCN(c2cc(C3=NCc4ccc(OC(C)C)cc43)ncn2)CC1.
What is the InChIKey of (3S,4S,5S)-4-amino-5-methyl-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;6-fluoro-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;(2S,3S,4S)-1-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-2-methylpyrrolidine-3,4-diol;6-fluoro-5-propan-2-yloxy-3-[6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;(4S)-5-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;1-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is GKRXXYKOAACNQD-PZCWYUKVSA-N. The full InChI is InChI=1S/C23H26FN7O.C22H28FN5O.C22H27N5O2.C20H23FN4O3.C20H25N5O2.C20H22N4O2/c1-15(2)32-21-9-18-16(8-19(21)24)11-25-23(18)20-10-22(27-14-26-20)31-6-4-30(5-7-31)17-12-28-29(3)13-17;1-13(2)29-20-7-17-16(6-18(20)23)9-24-22(17)19-8-21(26-12-25-19)28-10-14(3)27(5)15(4)11-28;1-4-21(28)27-9-7-26(8-10-27)20-12-19(24-14-25-20)22-18-11-17(29-15(2)3)6-5-16(18)13-23-22;1-10(2)28-17-5-13-12(4-14(17)21)7-22-19(13)15-6-18(24-9-23-15)25-8-16(26)20(27)11(25)3;1-11(2)27-14-5-4-13-8-22-20(15(13)6-14)16-7-18(24-10-23-16)25-9-17(26)19(21)12(25)3;1-12(2)26-15-4-3-13-8-21-20(17(13)6-15)18-7-19(23-11-22-18)24-9-16-5-14(24)10-25-16/h8-10,12-15H,4-7,11H2,1-3H3;6-8,12-15H,9-11H2,1-5H3;5-6,11-12,14-15H,4,7-10,13H2,1-3H3;4-6,9-11,16,20,26-27H,7-8H2,1-3H3;4-7,10-12,17,19,26H,8-9,21H2,1-3H3;3-4,6-7,11-12,14,16H,5,8-10H2,1-2H3/t;14-,15+;;11-,16-,20-;12-,17-,19-;14-,16?/m...000/s1.
What are the key properties of (3S,4S,5S)-4-amino-5-methyl-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;6-fluoro-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;(2S,3S,4S)-1-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-2-methylpyrrolidine-3,4-diol;6-fluoro-5-propan-2-yloxy-3-[6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;(4S)-5-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;1-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
(3S,4S,5S)-4-amino-5-methyl-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;6-fluoro-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;(2S,3S,4S)-1-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-2-methylpyrrolidine-3,4-diol;6-fluoro-5-propan-2-yloxy-3-[6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;(4S)-5-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;1-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 2330.80 g/mol, XLogP of 14.56, 26 rotatable bonds, 4 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-4-amino-5-methyl-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;6-fluoro-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;(2S,3S,4S)-1-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-2-methylpyrrolidine-3,4-diol;6-fluoro-5-propan-2-yloxy-3-[6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;(4S)-5-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;1-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 158285266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).