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

C152H152Cl3F18N45O14S3 — CID 159628083

IUPAC2-[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-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;(3S)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3R)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]propan-1-one
SMILESCC(CC(=O)c1ncnc(N)c1CN(C)C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1ncnc(N)c1CN(C)C)c1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1.CN(C)Cc1c(N)ncnc1C(=O)CCc1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1.CNCc1c(N)ncnc1C(=O)CCc1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)on1.CNCc1c(N)ncnc1C(=O)C[C@@H](C)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)on1.CNCc1c(N)ncnc1C(=O)C[C@H](C)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)no1.CNCc1c(N)ncnc1C(=O)C[C@H](C)c1cc(C2=Nc3cnc(C(C)(C)C)nc3C2)no1
InChIInChI=1S/C23H28N8O2.C22H22ClF3N6O2S.2C22H21F3N6O2.C21H21ClF3N7O2S.C21H20ClF3N6O2S.C21H19F3N6O2/c1-12(6-18(32)20-13(9-25-5)21(24)28-11-27-20)19-8-16(31-33-19)14-7-15-17(29-14)10-26-22(30-15)23(2,3)4;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;1-11(5-18(32)20-14(9-27-2)21(26)29-10-28-20)16-8-19(33-31-16)17-7-12-6-13(22(23,24)25)3-4-15(12)30-17;1-11(5-18(32)20-14(9-27-2)21(26)29-10-28-20)19-8-17(31-33-19)16-7-12-6-13(22(23,24)25)3-4-15(12)30-16;1-10(4-14(33)17-11(8-32(2)3)18(26)30-9-29-17)20-28-7-15(35-20)19(34)31-16-5-12(21(23,24)25)13(22)6-27-16;1-31(2)9-12-18(28-10-29-19(12)26)15(32)5-6-17-27-8-16(34-17)20(33)30-11-3-4-14(22)13(7-11)21(23,24)25;1-26-9-14-19(27-10-28-20(14)25)17(31)5-3-13-8-18(32-30-13)16-7-11-6-12(21(22,23)24)2-4-15(11)29-16/h8,10-12,25H,6-7,9H2,1-5H3,(H2,24,27,28);4-5,7-8,10-11H,6,9H2,1-3H3,(H,31,34)(H2,27,29,30);2*3-4,6,8,10-11,27H,5,7,9H2,1-2H3,(H2,26,28,29);5-7,9-10H,4,8H2,1-3H3,(H2,26,29,30)(H,27,31,34);3-4,7-8,10H,5-6,9H2,1-2H3,(H,30,33)(H2,26,28,29);2,4,6,8,10,26H,3,5,7,9H2,1H3,(H2,25,27,28)/t12-;;2*11-;;;/m0.10.../s1
InChIKeyMOTLHAHDXXQICW-SUKLFAFGSA-N
MW3377.71 g/mol
LogP27.33
Rot. Bonds52

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

2-[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-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;(3S)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3R)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]propan-1-one (PubChem CID 159628083) has the molecular formula C152H152Cl3F18N45O14S3 and a molecular weight of 3377.71 g/mol. Its IUPAC name is 2-[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-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;(3S)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3R)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]propan-1-one.

Molecular Properties

Compound Name2-[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-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;(3S)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3R)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]propan-1-one
PubChem CID159628083
Molecular FormulaC152H152Cl3F18N45O14S3
Molecular Weight3377.71 g/mol
Exact Mass3374.05
IUPAC Name2-[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-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;(3S)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3R)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]propan-1-one
SMILESCC(CC(=O)c1ncnc(N)c1CN(C)C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1ncnc(N)c1CN(C)C)c1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1.CN(C)Cc1c(N)ncnc1C(=O)CCc1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1.CNCc1c(N)ncnc1C(=O)CCc1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)on1.CNCc1c(N)ncnc1C(=O)C[C@@H](C)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)on1.CNCc1c(N)ncnc1C(=O)C[C@H](C)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)no1.CNCc1c(N)ncnc1C(=O)C[C@H](C)c1cc(C2=Nc3cnc(C(C)(C)C)nc3C2)no1
InChIInChI=1S/C23H28N8O2.C22H22ClF3N6O2S.2C22H21F3N6O2.C21H21ClF3N7O2S.C21H20ClF3N6O2S.C21H19F3N6O2/c1-12(6-18(32)20-13(9-25-5)21(24)28-11-27-20)19-8-16(31-33-19)14-7-15-17(29-14)10-26-22(30-15)23(2,3)4;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;1-11(5-18(32)20-14(9-27-2)21(26)29-10-28-20)16-8-19(33-31-16)17-7-12-6-13(22(23,24)25)3-4-15(12)30-17;1-11(5-18(32)20-14(9-27-2)21(26)29-10-28-20)19-8-17(31-33-19)16-7-12-6-13(22(23,24)25)3-4-15(12)30-16;1-10(4-14(33)17-11(8-32(2)3)18(26)30-9-29-17)20-28-7-15(35-20)19(34)31-16-5-12(21(23,24)25)13(22)6-27-16;1-31(2)9-12-18(28-10-29-19(12)26)15(32)5-6-17-27-8-16(34-17)20(33)30-11-3-4-14(22)13(7-11)21(23,24)25;1-26-9-14-19(27-10-28-20(14)25)17(31)5-3-13-8-18(32-30-13)16-7-11-6-12(21(22,23)24)2-4-15(11)29-16/h8,10-12,25H,6-7,9H2,1-5H3,(H2,24,27,28);4-5,7-8,10-11H,6,9H2,1-3H3,(H,31,34)(H2,27,29,30);2*3-4,6,8,10-11,27H,5,7,9H2,1-2H3,(H2,26,28,29);5-7,9-10H,4,8H2,1-3H3,(H2,26,29,30)(H,27,31,34);3-4,7-8,10H,5-6,9H2,1-2H3,(H,30,33)(H2,26,28,29);2,4,6,8,10,26H,3,5,7,9H2,1H3,(H2,25,27,28)/t12-;;2*11-;;;/m0.10.../s1
InChIKeyMOTLHAHDXXQICW-SUKLFAFGSA-N
XLogP27.33
TPSA858.13 Ų
H-Bond Donors14
H-Bond Acceptors59
Rotatable Bonds52
Heavy Atoms235
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003377.71
LogP ≤ 527.33
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1059

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

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Frequently Asked Questions

What is the IUPAC name of 2-[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-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;(3S)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3R)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]propan-1-one?
The IUPAC name of 2-[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-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;(3S)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3R)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]propan-1-one (CID 159628083) is 2-[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-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;(3S)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3R)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]propan-1-one.
What is the SMILES notation for 2-[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-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;(3S)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3R)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]propan-1-one?
The canonical SMILES for 2-[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-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;(3S)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3R)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]propan-1-one is CC(CC(=O)c1ncnc(N)c1CN(C)C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1ncnc(N)c1CN(C)C)c1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1.CN(C)Cc1c(N)ncnc1C(=O)CCc1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1.CNCc1c(N)ncnc1C(=O)CCc1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)on1.CNCc1c(N)ncnc1C(=O)C[C@@H](C)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)on1.CNCc1c(N)ncnc1C(=O)C[C@H](C)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)no1.CNCc1c(N)ncnc1C(=O)C[C@H](C)c1cc(C2=Nc3cnc(C(C)(C)C)nc3C2)no1.
What is the InChIKey of 2-[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-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;(3S)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3R)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]propan-1-one?
The InChIKey is MOTLHAHDXXQICW-SUKLFAFGSA-N. The full InChI is InChI=1S/C23H28N8O2.C22H22ClF3N6O2S.2C22H21F3N6O2.C21H21ClF3N7O2S.C21H20ClF3N6O2S.C21H19F3N6O2/c1-12(6-18(32)20-13(9-25-5)21(24)28-11-27-20)19-8-16(31-33-19)14-7-15-17(29-14)10-26-22(30-15)23(2,3)4;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;1-11(5-18(32)20-14(9-27-2)21(26)29-10-28-20)16-8-19(33-31-16)17-7-12-6-13(22(23,24)25)3-4-15(12)30-17;1-11(5-18(32)20-14(9-27-2)21(26)29-10-28-20)19-8-17(31-33-19)16-7-12-6-13(22(23,24)25)3-4-15(12)30-16;1-10(4-14(33)17-11(8-32(2)3)18(26)30-9-29-17)20-28-7-15(35-20)19(34)31-16-5-12(21(23,24)25)13(22)6-27-16;1-31(2)9-12-18(28-10-29-19(12)26)15(32)5-6-17-27-8-16(34-17)20(33)30-11-3-4-14(22)13(7-11)21(23,24)25;1-26-9-14-19(27-10-28-20(14)25)17(31)5-3-13-8-18(32-30-13)16-7-11-6-12(21(22,23)24)2-4-15(11)29-16/h8,10-12,25H,6-7,9H2,1-5H3,(H2,24,27,28);4-5,7-8,10-11H,6,9H2,1-3H3,(H,31,34)(H2,27,29,30);2*3-4,6,8,10-11,27H,5,7,9H2,1-2H3,(H2,26,28,29);5-7,9-10H,4,8H2,1-3H3,(H2,26,29,30)(H,27,31,34);3-4,7-8,10H,5-6,9H2,1-2H3,(H,30,33)(H2,26,28,29);2,4,6,8,10,26H,3,5,7,9H2,1H3,(H2,25,27,28)/t12-;;2*11-;;;/m0.10.../s1.
What are the key properties of 2-[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-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;(3S)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3R)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]propan-1-one?
2-[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-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;(3S)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3R)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]propan-1-one has a molecular weight of 3377.71 g/mol, XLogP of 27.33, 52 rotatable bonds, 14 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[3-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;(3S)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3R)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]propan-1-one is sourced from PubChem (CID 159628083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).