(3S)-1-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-(6-tert-butylpyrimidin-4-yl)-1,3-thiazole-5-carboxamide;2-[(2R)-4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one

C160H177ClF16N46O15S4 — CID 157177488

IUPAC(3S)-1-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-(6-tert-butylpyrimidin-4-yl)-1,3-thiazole-5-carboxamide;2-[(2R)-4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one
SMILESCC(CC(=O)c1ncnc(N)c1CN(C)C)c1ncc(C(=O)Nc2cc(C(C)(C)C)ncn2)s1.CC(CC(=O)c1ncnc(N)c1CN(C)C)c1ncc(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)s1.C[C@@H](CC(=O)c1ncnc(N)c1CN(C)C)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)no1.C[C@@H](CC(=O)c1ncnc(N)c1CN(C)C)c1cc(C2=Nc3cnc(C(C)(C)C)nc3C2)no1.C[C@H](CC(=O)c1ncnc(N)c1CN(C)C)c1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1.Cc1ccc(NC(=O)c2cc([C@@H](C)CC(=O)c3ncnc(N)c3CN(C)C)no2)cc1C(F)(F)F.Cc1ccc(NC(=O)c2cnc(C(C)CC(=O)c3ncnc(N)c3CN(C)C)s2)cc1C(F)(F)F
InChIInChI=1S/C24H30N8O2.C23H25F3N6O3.C23H25F3N6O2S.C23H23F3N6O2.C23H30N8O2S.C22H22ClF3N6O2S.C22H22F4N6O2S/c1-13(7-19(33)21-14(11-32(5)6)22(25)28-12-27-21)20-9-17(31-34-20)15-8-16-18(29-15)10-26-23(30-16)24(2,3)4;1-12-5-6-14(8-16(12)23(24,25)26)30-22(34)19-9-17(31-35-19)13(2)7-18(33)20-15(10-32(3)4)21(27)29-11-28-20;1-12-5-6-14(8-16(12)23(24,25)26)31-21(34)18-9-28-22(35-18)13(2)7-17(33)19-15(10-32(3)4)20(27)30-11-29-19;1-12(6-19(33)21-15(10-32(2)3)22(27)29-11-28-21)20-9-18(31-34-20)17-8-13-7-14(23(24,25)26)4-5-16(13)30-17;1-13(7-15(32)19-14(10-31(5)6)20(24)29-12-28-19)22-25-9-16(34-22)21(33)30-18-8-17(23(2,3)4)26-11-27-18;2*1-11(6-16(33)18-13(9-32(2)3)19(27)30-10-29-18)21-28-8-17(35-21)20(34)31-12-4-5-15(23)14(7-12)22(24,25)26/h9-10,12-13H,7-8,11H2,1-6H3,(H2,25,27,28);5-6,8-9,11,13H,7,10H2,1-4H3,(H,30,34)(H2,27,28,29);5-6,8-9,11,13H,7,10H2,1-4H3,(H,31,34)(H2,27,29,30);4-5,7,9,11-12H,6,8,10H2,1-3H3,(H2,27,28,29);8-9,11-13H,7,10H2,1-6H3,(H2,24,28,29)(H,26,27,30,33);2*4-5,7-8,10-11H,6,9H2,1-3H3,(H,31,34)(H2,27,29,30)/t2*13-;;12-;;11-;/m00.0.1./s1
InChIKeyAOEJFAGUBKCEDB-ISQJUFQESA-N
MW3452.17 g/mol
LogP28.56
Rot. Bonds54

About (3S)-1-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-(6-tert-butylpyrimidin-4-yl)-1,3-thiazole-5-carboxamide;2-[(2R)-4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one

(3S)-1-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-(6-tert-butylpyrimidin-4-yl)-1,3-thiazole-5-carboxamide;2-[(2R)-4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one (PubChem CID 157177488) has the molecular formula C160H177ClF16N46O15S4 and a molecular weight of 3452.17 g/mol. Its IUPAC name is (3S)-1-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-(6-tert-butylpyrimidin-4-yl)-1,3-thiazole-5-carboxamide;2-[(2R)-4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one.

Molecular Properties

Compound Name(3S)-1-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-(6-tert-butylpyrimidin-4-yl)-1,3-thiazole-5-carboxamide;2-[(2R)-4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one
PubChem CID157177488
Molecular FormulaC160H177ClF16N46O15S4
Molecular Weight3452.17 g/mol
Exact Mass3449.28
IUPAC Name(3S)-1-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-(6-tert-butylpyrimidin-4-yl)-1,3-thiazole-5-carboxamide;2-[(2R)-4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one
SMILESCC(CC(=O)c1ncnc(N)c1CN(C)C)c1ncc(C(=O)Nc2cc(C(C)(C)C)ncn2)s1.CC(CC(=O)c1ncnc(N)c1CN(C)C)c1ncc(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)s1.C[C@@H](CC(=O)c1ncnc(N)c1CN(C)C)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)no1.C[C@@H](CC(=O)c1ncnc(N)c1CN(C)C)c1cc(C2=Nc3cnc(C(C)(C)C)nc3C2)no1.C[C@H](CC(=O)c1ncnc(N)c1CN(C)C)c1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1.Cc1ccc(NC(=O)c2cc([C@@H](C)CC(=O)c3ncnc(N)c3CN(C)C)no2)cc1C(F)(F)F.Cc1ccc(NC(=O)c2cnc(C(C)CC(=O)c3ncnc(N)c3CN(C)C)s2)cc1C(F)(F)F
InChIInChI=1S/C24H30N8O2.C23H25F3N6O3.C23H25F3N6O2S.C23H23F3N6O2.C23H30N8O2S.C22H22ClF3N6O2S.C22H22F4N6O2S/c1-13(7-19(33)21-14(11-32(5)6)22(25)28-12-27-21)20-9-17(31-34-20)15-8-16-18(29-15)10-26-23(30-16)24(2,3)4;1-12-5-6-14(8-16(12)23(24,25)26)30-22(34)19-9-17(31-35-19)13(2)7-18(33)20-15(10-32(3)4)21(27)29-11-28-20;1-12-5-6-14(8-16(12)23(24,25)26)31-21(34)18-9-28-22(35-18)13(2)7-17(33)19-15(10-32(3)4)20(27)30-11-29-19;1-12(6-19(33)21-15(10-32(2)3)22(27)29-11-28-21)20-9-18(31-34-20)17-8-13-7-14(23(24,25)26)4-5-16(13)30-17;1-13(7-15(32)19-14(10-31(5)6)20(24)29-12-28-19)22-25-9-16(34-22)21(33)30-18-8-17(23(2,3)4)26-11-27-18;2*1-11(6-16(33)18-13(9-32(2)3)19(27)30-10-29-18)21-28-8-17(35-21)20(34)31-12-4-5-15(23)14(7-12)22(24,25)26/h9-10,12-13H,7-8,11H2,1-6H3,(H2,25,27,28);5-6,8-9,11,13H,7,10H2,1-4H3,(H,30,34)(H2,27,28,29);5-6,8-9,11,13H,7,10H2,1-4H3,(H,31,34)(H2,27,29,30);4-5,7,9,11-12H,6,8,10H2,1-3H3,(H2,27,28,29);8-9,11-13H,7,10H2,1-6H3,(H2,24,28,29)(H,26,27,30,33);2*4-5,7-8,10-11H,6,9H2,1-3H3,(H,31,34)(H2,27,29,30)/t2*13-;;12-;;11-;/m00.0.1./s1
InChIKeyAOEJFAGUBKCEDB-ISQJUFQESA-N
XLogP28.56
TPSA856.20 Ų
H-Bond Donors12
H-Bond Acceptors60
Rotatable Bonds54
Heavy Atoms242
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003452.17
LogP ≤ 528.56
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1060

Analyze (3S)-1-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-(6-tert-butylpyrimidin-4-yl)-1,3-thiazole-5-carboxamide;2-[(2R)-4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-(6-tert-butylpyrimidin-4-yl)-1,3-thiazole-5-carboxamide;2-[(2R)-4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one?
The IUPAC name of (3S)-1-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-(6-tert-butylpyrimidin-4-yl)-1,3-thiazole-5-carboxamide;2-[(2R)-4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one (CID 157177488) is (3S)-1-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-(6-tert-butylpyrimidin-4-yl)-1,3-thiazole-5-carboxamide;2-[(2R)-4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one.
What is the SMILES notation for (3S)-1-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-(6-tert-butylpyrimidin-4-yl)-1,3-thiazole-5-carboxamide;2-[(2R)-4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one?
The canonical SMILES for (3S)-1-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-(6-tert-butylpyrimidin-4-yl)-1,3-thiazole-5-carboxamide;2-[(2R)-4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one is CC(CC(=O)c1ncnc(N)c1CN(C)C)c1ncc(C(=O)Nc2cc(C(C)(C)C)ncn2)s1.CC(CC(=O)c1ncnc(N)c1CN(C)C)c1ncc(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)s1.C[C@@H](CC(=O)c1ncnc(N)c1CN(C)C)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)no1.C[C@@H](CC(=O)c1ncnc(N)c1CN(C)C)c1cc(C2=Nc3cnc(C(C)(C)C)nc3C2)no1.C[C@H](CC(=O)c1ncnc(N)c1CN(C)C)c1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1.Cc1ccc(NC(=O)c2cc([C@@H](C)CC(=O)c3ncnc(N)c3CN(C)C)no2)cc1C(F)(F)F.Cc1ccc(NC(=O)c2cnc(C(C)CC(=O)c3ncnc(N)c3CN(C)C)s2)cc1C(F)(F)F.
What is the InChIKey of (3S)-1-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-(6-tert-butylpyrimidin-4-yl)-1,3-thiazole-5-carboxamide;2-[(2R)-4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one?
The InChIKey is AOEJFAGUBKCEDB-ISQJUFQESA-N. The full InChI is InChI=1S/C24H30N8O2.C23H25F3N6O3.C23H25F3N6O2S.C23H23F3N6O2.C23H30N8O2S.C22H22ClF3N6O2S.C22H22F4N6O2S/c1-13(7-19(33)21-14(11-32(5)6)22(25)28-12-27-21)20-9-17(31-34-20)15-8-16-18(29-15)10-26-23(30-16)24(2,3)4;1-12-5-6-14(8-16(12)23(24,25)26)30-22(34)19-9-17(31-35-19)13(2)7-18(33)20-15(10-32(3)4)21(27)29-11-28-20;1-12-5-6-14(8-16(12)23(24,25)26)31-21(34)18-9-28-22(35-18)13(2)7-17(33)19-15(10-32(3)4)20(27)30-11-29-19;1-12(6-19(33)21-15(10-32(2)3)22(27)29-11-28-21)20-9-18(31-34-20)17-8-13-7-14(23(24,25)26)4-5-16(13)30-17;1-13(7-15(32)19-14(10-31(5)6)20(24)29-12-28-19)22-25-9-16(34-22)21(33)30-18-8-17(23(2,3)4)26-11-27-18;2*1-11(6-16(33)18-13(9-32(2)3)19(27)30-10-29-18)21-28-8-17(35-21)20(34)31-12-4-5-15(23)14(7-12)22(24,25)26/h9-10,12-13H,7-8,11H2,1-6H3,(H2,25,27,28);5-6,8-9,11,13H,7,10H2,1-4H3,(H,30,34)(H2,27,28,29);5-6,8-9,11,13H,7,10H2,1-4H3,(H,31,34)(H2,27,29,30);4-5,7,9,11-12H,6,8,10H2,1-3H3,(H2,27,28,29);8-9,11-13H,7,10H2,1-6H3,(H2,24,28,29)(H,26,27,30,33);2*4-5,7-8,10-11H,6,9H2,1-3H3,(H,31,34)(H2,27,29,30)/t2*13-;;12-;;11-;/m00.0.1./s1.
What are the key properties of (3S)-1-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-(6-tert-butylpyrimidin-4-yl)-1,3-thiazole-5-carboxamide;2-[(2R)-4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one?
(3S)-1-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-(6-tert-butylpyrimidin-4-yl)-1,3-thiazole-5-carboxamide;2-[(2R)-4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one has a molecular weight of 3452.17 g/mol, XLogP of 28.56, 54 rotatable bonds, 12 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-(6-tert-butylpyrimidin-4-yl)-1,3-thiazole-5-carboxamide;2-[(2R)-4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one is sourced from PubChem (CID 157177488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).