(3S)-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]-1-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]butan-1-one;(3S)-1-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[(2R)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-oxopropyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

C138H110Cl9F15N38O14S4 — CID 159256977

IUPAC(3S)-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]-1-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]butan-1-one;(3S)-1-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[(2R)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-oxopropyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H](CC(=O)c1ncnc(NCCO)c1Cl)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)on1.C[C@@H](CC(=O)c1ncnc(NCCO)c1Cl)c1cc(C2=Nc3cnc(C(C)(C)C)nc3C2)no1.C[C@@H](CC(=O)c1ncnc(Nc2ccncc2)c1Cl)c1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1.C[C@H](CC(=O)c1ncnc(Nc2ccncc2)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.Cc1ccc(NC(=O)c2cnc(CCC(=O)c3ncnc(Nc4ccncc4)c3Cl)s2)cc1C(F)(F)F.O=C(Nc1cc(C(F)(F)F)c(Cl)cn1)c1cnc(CCC(=O)c2ncnc(Nc3ccncc3)c2Cl)s1
InChIInChI=1S/C24H17Cl2F3N6O2S.C24H18ClF3N6O2S.C23H16Cl2F3N7O2S.C23H26ClN7O3.C22H14Cl2F3N7O2S.C22H19ClF3N5O3/c1-12(8-17(36)20-19(26)21(33-11-32-20)34-13-4-6-30-7-5-13)23-31-10-18(38-23)22(37)35-14-2-3-16(25)15(9-14)24(27,28)29;1-13-2-3-15(10-16(13)24(26,27)28)34-23(36)18-11-30-19(37-18)5-4-17(35)21-20(25)22(32-12-31-21)33-14-6-8-29-9-7-14;1-11(6-15(36)19-18(25)20(33-10-32-19)34-12-2-4-29-5-3-12)22-31-9-16(38-22)21(37)35-17-7-13(23(26,27)28)14(24)8-30-17;1-12(7-17(33)20-19(24)21(25-5-6-32)28-11-27-20)18-9-15(31-34-18)13-8-14-16(29-13)10-26-22(30-14)23(2,3)4;23-13-8-29-16(7-12(13)22(25,26)27)34-21(36)15-9-30-17(37-15)2-1-14(35)19-18(24)20(32-10-31-19)33-11-3-5-28-6-4-11;1-11(6-17(33)20-19(23)21(27-4-5-32)29-10-28-20)15-9-18(34-31-15)16-8-12-7-13(22(24,25)26)2-3-14(12)30-16/h2-7,9-12H,8H2,1H3,(H,35,37)(H,30,32,33,34);2-3,6-12H,4-5H2,1H3,(H,34,36)(H,29,31,32,33);2-5,7-11H,6H2,1H3,(H,30,35,37)(H,29,32,33,34);9-12,32H,5-8H2,1-4H3,(H,25,27,28);3-10H,1-2H2,(H,29,34,36)(H,28,31,32,33);2-3,7,9-11,32H,4-6,8H2,1H3,(H,27,28,29)/t12-;;11-;12-;;11-/m0.10.0/s1
InChIKeyKWAGOMIWUBVNQI-JGBGDXAQSA-N
MW3256.96 g/mol
LogP33.68
Rot. Bonds48

About (3S)-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]-1-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]butan-1-one;(3S)-1-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[(2R)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-oxopropyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

(3S)-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]-1-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]butan-1-one;(3S)-1-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[(2R)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-oxopropyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 159256977) has the molecular formula C138H110Cl9F15N38O14S4 and a molecular weight of 3256.96 g/mol. Its IUPAC name is (3S)-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]-1-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]butan-1-one;(3S)-1-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[(2R)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-oxopropyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name(3S)-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]-1-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]butan-1-one;(3S)-1-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[(2R)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-oxopropyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
PubChem CID159256977
Molecular FormulaC138H110Cl9F15N38O14S4
Molecular Weight3256.96 g/mol
Exact Mass3250.49
IUPAC Name(3S)-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]-1-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]butan-1-one;(3S)-1-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[(2R)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-oxopropyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H](CC(=O)c1ncnc(NCCO)c1Cl)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)on1.C[C@@H](CC(=O)c1ncnc(NCCO)c1Cl)c1cc(C2=Nc3cnc(C(C)(C)C)nc3C2)no1.C[C@@H](CC(=O)c1ncnc(Nc2ccncc2)c1Cl)c1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1.C[C@H](CC(=O)c1ncnc(Nc2ccncc2)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.Cc1ccc(NC(=O)c2cnc(CCC(=O)c3ncnc(Nc4ccncc4)c3Cl)s2)cc1C(F)(F)F.O=C(Nc1cc(C(F)(F)F)c(Cl)cn1)c1cnc(CCC(=O)c2ncnc(Nc3ccncc3)c2Cl)s1
InChIInChI=1S/C24H17Cl2F3N6O2S.C24H18ClF3N6O2S.C23H16Cl2F3N7O2S.C23H26ClN7O3.C22H14Cl2F3N7O2S.C22H19ClF3N5O3/c1-12(8-17(36)20-19(26)21(33-11-32-20)34-13-4-6-30-7-5-13)23-31-10-18(38-23)22(37)35-14-2-3-16(25)15(9-14)24(27,28)29;1-13-2-3-15(10-16(13)24(26,27)28)34-23(36)18-11-30-19(37-18)5-4-17(35)21-20(25)22(32-12-31-21)33-14-6-8-29-9-7-14;1-11(6-15(36)19-18(25)20(33-10-32-19)34-12-2-4-29-5-3-12)22-31-9-16(38-22)21(37)35-17-7-13(23(26,27)28)14(24)8-30-17;1-12(7-17(33)20-19(24)21(25-5-6-32)28-11-27-20)18-9-15(31-34-18)13-8-14-16(29-13)10-26-22(30-14)23(2,3)4;23-13-8-29-16(7-12(13)22(25,26)27)34-21(36)15-9-30-17(37-15)2-1-14(35)19-18(24)20(32-10-31-19)33-11-3-5-28-6-4-11;1-11(6-17(33)20-19(23)21(27-4-5-32)29-10-28-20)15-9-18(34-31-15)16-8-12-7-13(22(24,25)26)2-3-14(12)30-16/h2-7,9-12H,8H2,1H3,(H,35,37)(H,30,32,33,34);2-3,6-12H,4-5H2,1H3,(H,34,36)(H,29,31,32,33);2-5,7-11H,6H2,1H3,(H,30,35,37)(H,29,32,33,34);9-12,32H,5-8H2,1-4H3,(H,25,27,28);3-10H,1-2H2,(H,29,34,36)(H,28,31,32,33);2-3,7,9-11,32H,4-6,8H2,1H3,(H,27,28,29)/t12-;;11-;12-;;11-/m0.10.0/s1
InChIKeyKWAGOMIWUBVNQI-JGBGDXAQSA-N
XLogP33.68
TPSA717.60 Ų
H-Bond Donors12
H-Bond Acceptors52
Rotatable Bonds48
Heavy Atoms218
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003256.96
LogP ≤ 533.68
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1052

Analyze (3S)-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]-1-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]butan-1-one;(3S)-1-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[(2R)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-oxopropyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide with MolForge

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2R)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[3-[5-(1-methylcyclopropyl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;2-[3-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 157174000
CID 157177488
CID 157177488
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2R)-4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;2-[3-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-(6-pyridin-3-ylpyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one
CID 157264637
N-(5-tert-butyl-6-chloropyridazin-3-yl)-2-[4-[5-chloro-6-(5-hydroxypent-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-(4-tert-butyl-5-chloropyrimidin-2-yl)-2-[4-[5-chloro-6-(5-hydroxypent-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;2-[4-[5-chloro-6-(5-hydroxypent-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;3-[(2R)-4-[5-chloro-6-(5-hydroxypent-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;3-[3-[5-chloro-6-(5-hydroxypent-1-ynyl)pyrimidin-4-yl]-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;(3R)-1-[5-chloro-6-(5-hydroxypent-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one
CID 157316463
CID 157682264
CID 157682264
N-(6-tert-butylpyrimidin-4-yl)-2-[3-oxo-3-(6-pyridin-4-ylpyrimidin-4-yl)propyl]-1,3-thiazole-5-carboxamide;N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-oxo-4-(6-pyridin-4-ylpyrimidin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide;(3S)-3-[3-[5-(1-methylcyclopropyl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-1,2-oxazol-5-yl]-1-(6-pyridin-4-ylpyrimidin-4-yl)butan-1-one;N-[4-methyl-3-(trifluoromethyl)phenyl]-3-[(2S)-4-oxo-4-(6-pyridin-4-ylpyrimidin-4-yl)butan-2-yl]-1,2-oxazole-5-carboxamide;(3R)-1-(6-pyridin-4-ylpyrimidin-4-yl)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one
CID 157726307
CID 157815004
CID 157815004
(3S)-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]-1-[6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]butan-1-one;N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-oxo-4-[6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-methyl-3-(trifluoromethyl)phenyl]-3-[(2S)-4-oxo-4-[6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]butan-2-yl]-1,2-oxazole-5-carboxamide;(3S)-1-[6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3R)-1-[6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;1-[6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]propan-1-one
CID 157891638
N-(6-tert-butylpyrimidin-4-yl)-2-[4-oxo-4-[6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-4-oxo-4-[6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-oxo-4-[6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-oxo-3-[6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]propyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[4-oxo-4-[6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;(3R)-1-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one
CID 157939573
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-4-oxo-4-(6-pyridin-3-ylpyrimidin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-oxo-4-(6-pyridin-3-ylpyrimidin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-oxo-3-(6-pyridin-3-ylpyrimidin-4-yl)propyl]-1,3-thiazole-5-carboxamide;N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[4-oxo-4-(6-pyridin-3-ylpyrimidin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[3-oxo-3-(6-pyridin-3-ylpyrimidin-4-yl)propyl]-1,3-thiazole-5-carboxamide;(3S)-1-(6-pyridin-4-ylpyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one
CID 157958293
CID 157964351
CID 157964351
CID 157974575
CID 157974575

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]-1-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]butan-1-one;(3S)-1-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[(2R)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-oxopropyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of (3S)-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]-1-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]butan-1-one;(3S)-1-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[(2R)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-oxopropyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (CID 159256977) is (3S)-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]-1-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]butan-1-one;(3S)-1-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[(2R)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-oxopropyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for (3S)-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]-1-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]butan-1-one;(3S)-1-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[(2R)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-oxopropyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for (3S)-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]-1-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]butan-1-one;(3S)-1-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[(2R)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-oxopropyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is C[C@@H](CC(=O)c1ncnc(NCCO)c1Cl)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)on1.C[C@@H](CC(=O)c1ncnc(NCCO)c1Cl)c1cc(C2=Nc3cnc(C(C)(C)C)nc3C2)no1.C[C@@H](CC(=O)c1ncnc(Nc2ccncc2)c1Cl)c1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1.C[C@H](CC(=O)c1ncnc(Nc2ccncc2)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.Cc1ccc(NC(=O)c2cnc(CCC(=O)c3ncnc(Nc4ccncc4)c3Cl)s2)cc1C(F)(F)F.O=C(Nc1cc(C(F)(F)F)c(Cl)cn1)c1cnc(CCC(=O)c2ncnc(Nc3ccncc3)c2Cl)s1.
What is the InChIKey of (3S)-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]-1-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]butan-1-one;(3S)-1-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[(2R)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-oxopropyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is KWAGOMIWUBVNQI-JGBGDXAQSA-N. The full InChI is InChI=1S/C24H17Cl2F3N6O2S.C24H18ClF3N6O2S.C23H16Cl2F3N7O2S.C23H26ClN7O3.C22H14Cl2F3N7O2S.C22H19ClF3N5O3/c1-12(8-17(36)20-19(26)21(33-11-32-20)34-13-4-6-30-7-5-13)23-31-10-18(38-23)22(37)35-14-2-3-16(25)15(9-14)24(27,28)29;1-13-2-3-15(10-16(13)24(26,27)28)34-23(36)18-11-30-19(37-18)5-4-17(35)21-20(25)22(32-12-31-21)33-14-6-8-29-9-7-14;1-11(6-15(36)19-18(25)20(33-10-32-19)34-12-2-4-29-5-3-12)22-31-9-16(38-22)21(37)35-17-7-13(23(26,27)28)14(24)8-30-17;1-12(7-17(33)20-19(24)21(25-5-6-32)28-11-27-20)18-9-15(31-34-18)13-8-14-16(29-13)10-26-22(30-14)23(2,3)4;23-13-8-29-16(7-12(13)22(25,26)27)34-21(36)15-9-30-17(37-15)2-1-14(35)19-18(24)20(32-10-31-19)33-11-3-5-28-6-4-11;1-11(6-17(33)20-19(23)21(27-4-5-32)29-10-28-20)15-9-18(34-31-15)16-8-12-7-13(22(24,25)26)2-3-14(12)30-16/h2-7,9-12H,8H2,1H3,(H,35,37)(H,30,32,33,34);2-3,6-12H,4-5H2,1H3,(H,34,36)(H,29,31,32,33);2-5,7-11H,6H2,1H3,(H,30,35,37)(H,29,32,33,34);9-12,32H,5-8H2,1-4H3,(H,25,27,28);3-10H,1-2H2,(H,29,34,36)(H,28,31,32,33);2-3,7,9-11,32H,4-6,8H2,1H3,(H,27,28,29)/t12-;;11-;12-;;11-/m0.10.0/s1.
What are the key properties of (3S)-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]-1-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]butan-1-one;(3S)-1-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[(2R)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-oxopropyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
(3S)-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]-1-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]butan-1-one;(3S)-1-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[(2R)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-oxopropyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 3256.96 g/mol, XLogP of 33.68, 48 rotatable bonds, 12 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]-1-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]butan-1-one;(3S)-1-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[(2R)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-oxopropyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 159256977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).