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

C186H148Cl4F24N52O23S4 — CID 159869811

IUPAC(3S)-1-(6-aminopyrimidin-4-yl)-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;3-[(2S)-4-(6-aminopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;(3S)-1-(6-aminopyrimidin-4-yl)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3R)-1-(6-aminopyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;1-(6-aminopyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]propan-1-one;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
SMILESCC(CC(=O)c1cc(Nc2ccon2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1cc(Nc2ccon2)ncn1)c1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1.C[C@@H](CC(=O)c1cc(N)ncn1)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)no1.C[C@@H](CC(=O)c1cc(N)ncn1)c1cc(C2=Nc3cnc(C(C)(C)C)nc3C2)no1.C[C@H](CC(=O)c1cc(N)ncn1)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)on1.C[C@H](CC(=O)c1cc(Nc2ccon2)ncn1)c1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1.Cc1ccc(NC(=O)c2cc([C@@H](C)CC(=O)c3cc(N)ncn3)no2)cc1C(F)(F)F.Nc1cc(C(=O)CCc2cc(C3=Nc4ccc(C(F)(F)F)cc4C3)on2)ncn1.O=C(CCc1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1)c1cc(Nc2ccon2)ncn1
InChIInChI=1S/2C22H16ClF3N6O3S.C21H15ClF3N7O3S.C21H14ClF3N6O3S.C21H23N7O2.C20H18F3N5O3.2C20H16F3N5O2.C19H14F3N5O2/c2*1-11(6-16(33)15-8-19(29-10-28-15)31-18-4-5-35-32-18)21-27-9-17(36-21)20(34)30-12-2-3-14(23)13(7-12)22(24,25)26;1-10(4-14(33)13-6-18(29-9-28-13)30-16-2-3-35-32-16)20-27-8-15(36-20)19(34)31-17-5-11(21(23,24)25)12(22)7-26-17;22-13-2-1-11(7-12(13)21(23,24)25)29-20(33)16-9-26-19(35-16)4-3-15(32)14-8-18(28-10-27-14)30-17-5-6-34-31-17;1-11(5-17(29)15-8-19(22)25-10-24-15)18-7-14(28-30-18)12-6-13-16(26-12)9-23-20(27-13)21(2,3)4;1-10-3-4-12(6-13(10)20(21,22)23)27-19(30)17-7-14(28-31-17)11(2)5-16(29)15-8-18(24)26-9-25-15;1-10(4-17(29)15-8-19(24)26-9-25-15)14-7-18(30-28-14)16-6-11-5-12(20(21,22)23)2-3-13(11)27-16;1-10(4-17(29)16-8-19(24)26-9-25-16)18-7-15(28-30-18)14-6-11-5-12(20(21,22)23)2-3-13(11)27-14;20-19(21,22)11-1-3-13-10(5-11)6-15(26-13)17-7-12(27-29-17)2-4-16(28)14-8-18(23)25-9-24-14/h2*2-5,7-11H,6H2,1H3,(H,30,34)(H,28,29,31,32);2-3,5-10H,4H2,1H3,(H,26,31,34)(H,28,29,30,32);1-2,5-10H,3-4H2,(H,29,33)(H,27,28,30,31);7-11H,5-6H2,1-4H3,(H2,22,24,25);3-4,6-9,11H,5H2,1-2H3,(H,27,30)(H2,24,25,26);2*2-3,5,7-10H,4,6H2,1H3,(H2,24,25,26);1,3,5,7-9H,2,4,6H2,(H2,23,24,25)/t11-;;;;2*11-;2*10-;/m1...0010./s1
InChIKeyNSEUZJDRJVCBEE-ZBMDLZGESA-N
MW4205.60 g/mol
LogP41.68
Rot. Bonds58

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

(3S)-1-(6-aminopyrimidin-4-yl)-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;3-[(2S)-4-(6-aminopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;(3S)-1-(6-aminopyrimidin-4-yl)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3R)-1-(6-aminopyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;1-(6-aminopyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]propan-1-one;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 159869811) has the molecular formula C186H148Cl4F24N52O23S4 and a molecular weight of 4205.60 g/mol. Its IUPAC name is (3S)-1-(6-aminopyrimidin-4-yl)-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;3-[(2S)-4-(6-aminopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;(3S)-1-(6-aminopyrimidin-4-yl)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3R)-1-(6-aminopyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;1-(6-aminopyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]propan-1-one;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name(3S)-1-(6-aminopyrimidin-4-yl)-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;3-[(2S)-4-(6-aminopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;(3S)-1-(6-aminopyrimidin-4-yl)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3R)-1-(6-aminopyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;1-(6-aminopyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]propan-1-one;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
PubChem CID159869811
Molecular FormulaC186H148Cl4F24N52O23S4
Molecular Weight4205.60 g/mol
Exact Mass4200.93
IUPAC Name(3S)-1-(6-aminopyrimidin-4-yl)-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;3-[(2S)-4-(6-aminopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;(3S)-1-(6-aminopyrimidin-4-yl)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3R)-1-(6-aminopyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;1-(6-aminopyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]propan-1-one;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
SMILESCC(CC(=O)c1cc(Nc2ccon2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1cc(Nc2ccon2)ncn1)c1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1.C[C@@H](CC(=O)c1cc(N)ncn1)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)no1.C[C@@H](CC(=O)c1cc(N)ncn1)c1cc(C2=Nc3cnc(C(C)(C)C)nc3C2)no1.C[C@H](CC(=O)c1cc(N)ncn1)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)on1.C[C@H](CC(=O)c1cc(Nc2ccon2)ncn1)c1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1.Cc1ccc(NC(=O)c2cc([C@@H](C)CC(=O)c3cc(N)ncn3)no2)cc1C(F)(F)F.Nc1cc(C(=O)CCc2cc(C3=Nc4ccc(C(F)(F)F)cc4C3)on2)ncn1.O=C(CCc1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1)c1cc(Nc2ccon2)ncn1
InChIInChI=1S/2C22H16ClF3N6O3S.C21H15ClF3N7O3S.C21H14ClF3N6O3S.C21H23N7O2.C20H18F3N5O3.2C20H16F3N5O2.C19H14F3N5O2/c2*1-11(6-16(33)15-8-19(29-10-28-15)31-18-4-5-35-32-18)21-27-9-17(36-21)20(34)30-12-2-3-14(23)13(7-12)22(24,25)26;1-10(4-14(33)13-6-18(29-9-28-13)30-16-2-3-35-32-16)20-27-8-15(36-20)19(34)31-17-5-11(21(23,24)25)12(22)7-26-17;22-13-2-1-11(7-12(13)21(23,24)25)29-20(33)16-9-26-19(35-16)4-3-15(32)14-8-18(28-10-27-14)30-17-5-6-34-31-17;1-11(5-17(29)15-8-19(22)25-10-24-15)18-7-14(28-30-18)12-6-13-16(26-12)9-23-20(27-13)21(2,3)4;1-10-3-4-12(6-13(10)20(21,22)23)27-19(30)17-7-14(28-31-17)11(2)5-16(29)15-8-18(24)26-9-25-15;1-10(4-17(29)15-8-19(24)26-9-25-15)14-7-18(30-28-14)16-6-11-5-12(20(21,22)23)2-3-13(11)27-16;1-10(4-17(29)16-8-19(24)26-9-25-16)18-7-15(28-30-18)14-6-11-5-12(20(21,22)23)2-3-13(11)27-14;20-19(21,22)11-1-3-13-10(5-11)6-15(26-13)17-7-12(27-29-17)2-4-16(28)14-8-18(23)25-9-24-14/h2*2-5,7-11H,6H2,1H3,(H,30,34)(H,28,29,31,32);2-3,5-10H,4H2,1H3,(H,26,31,34)(H,28,29,30,32);1-2,5-10H,3-4H2,(H,29,33)(H,27,28,30,31);7-11H,5-6H2,1-4H3,(H2,22,24,25);3-4,6-9,11H,5H2,1-2H3,(H,27,30)(H2,24,25,26);2*2-3,5,7-10H,4,6H2,1H3,(H2,24,25,26);1,3,5,7-9H,2,4,6H2,(H2,23,24,25)/t11-;;;;2*11-;2*10-;/m1...0010./s1
InChIKeyNSEUZJDRJVCBEE-ZBMDLZGESA-N
XLogP41.68
TPSA1083.31 Ų
H-Bond Donors14
H-Bond Acceptors74
Rotatable Bonds58
Heavy Atoms293
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004205.60
LogP ≤ 541.68
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1074

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(6-aminopyrimidin-4-yl)-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;3-[(2S)-4-(6-aminopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;(3S)-1-(6-aminopyrimidin-4-yl)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3R)-1-(6-aminopyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;1-(6-aminopyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]propan-1-one;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of (3S)-1-(6-aminopyrimidin-4-yl)-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;3-[(2S)-4-(6-aminopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;(3S)-1-(6-aminopyrimidin-4-yl)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3R)-1-(6-aminopyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;1-(6-aminopyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]propan-1-one;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide (CID 159869811) is (3S)-1-(6-aminopyrimidin-4-yl)-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;3-[(2S)-4-(6-aminopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;(3S)-1-(6-aminopyrimidin-4-yl)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3R)-1-(6-aminopyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;1-(6-aminopyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]propan-1-one;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for (3S)-1-(6-aminopyrimidin-4-yl)-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;3-[(2S)-4-(6-aminopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;(3S)-1-(6-aminopyrimidin-4-yl)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3R)-1-(6-aminopyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;1-(6-aminopyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]propan-1-one;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for (3S)-1-(6-aminopyrimidin-4-yl)-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;3-[(2S)-4-(6-aminopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;(3S)-1-(6-aminopyrimidin-4-yl)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3R)-1-(6-aminopyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;1-(6-aminopyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]propan-1-one;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide is CC(CC(=O)c1cc(Nc2ccon2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1cc(Nc2ccon2)ncn1)c1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1.C[C@@H](CC(=O)c1cc(N)ncn1)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)no1.C[C@@H](CC(=O)c1cc(N)ncn1)c1cc(C2=Nc3cnc(C(C)(C)C)nc3C2)no1.C[C@H](CC(=O)c1cc(N)ncn1)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)on1.C[C@H](CC(=O)c1cc(Nc2ccon2)ncn1)c1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1.Cc1ccc(NC(=O)c2cc([C@@H](C)CC(=O)c3cc(N)ncn3)no2)cc1C(F)(F)F.Nc1cc(C(=O)CCc2cc(C3=Nc4ccc(C(F)(F)F)cc4C3)on2)ncn1.O=C(CCc1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1)c1cc(Nc2ccon2)ncn1.
What is the InChIKey of (3S)-1-(6-aminopyrimidin-4-yl)-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;3-[(2S)-4-(6-aminopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;(3S)-1-(6-aminopyrimidin-4-yl)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3R)-1-(6-aminopyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;1-(6-aminopyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]propan-1-one;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is NSEUZJDRJVCBEE-ZBMDLZGESA-N. The full InChI is InChI=1S/2C22H16ClF3N6O3S.C21H15ClF3N7O3S.C21H14ClF3N6O3S.C21H23N7O2.C20H18F3N5O3.2C20H16F3N5O2.C19H14F3N5O2/c2*1-11(6-16(33)15-8-19(29-10-28-15)31-18-4-5-35-32-18)21-27-9-17(36-21)20(34)30-12-2-3-14(23)13(7-12)22(24,25)26;1-10(4-14(33)13-6-18(29-9-28-13)30-16-2-3-35-32-16)20-27-8-15(36-20)19(34)31-17-5-11(21(23,24)25)12(22)7-26-17;22-13-2-1-11(7-12(13)21(23,24)25)29-20(33)16-9-26-19(35-16)4-3-15(32)14-8-18(28-10-27-14)30-17-5-6-34-31-17;1-11(5-17(29)15-8-19(22)25-10-24-15)18-7-14(28-30-18)12-6-13-16(26-12)9-23-20(27-13)21(2,3)4;1-10-3-4-12(6-13(10)20(21,22)23)27-19(30)17-7-14(28-31-17)11(2)5-16(29)15-8-18(24)26-9-25-15;1-10(4-17(29)15-8-19(24)26-9-25-15)14-7-18(30-28-14)16-6-11-5-12(20(21,22)23)2-3-13(11)27-16;1-10(4-17(29)16-8-19(24)26-9-25-16)18-7-15(28-30-18)14-6-11-5-12(20(21,22)23)2-3-13(11)27-14;20-19(21,22)11-1-3-13-10(5-11)6-15(26-13)17-7-12(27-29-17)2-4-16(28)14-8-18(23)25-9-24-14/h2*2-5,7-11H,6H2,1H3,(H,30,34)(H,28,29,31,32);2-3,5-10H,4H2,1H3,(H,26,31,34)(H,28,29,30,32);1-2,5-10H,3-4H2,(H,29,33)(H,27,28,30,31);7-11H,5-6H2,1-4H3,(H2,22,24,25);3-4,6-9,11H,5H2,1-2H3,(H,27,30)(H2,24,25,26);2*2-3,5,7-10H,4,6H2,1H3,(H2,24,25,26);1,3,5,7-9H,2,4,6H2,(H2,23,24,25)/t11-;;;;2*11-;2*10-;/m1...0010./s1.
What are the key properties of (3S)-1-(6-aminopyrimidin-4-yl)-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;3-[(2S)-4-(6-aminopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;(3S)-1-(6-aminopyrimidin-4-yl)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3R)-1-(6-aminopyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;1-(6-aminopyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]propan-1-one;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?
(3S)-1-(6-aminopyrimidin-4-yl)-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;3-[(2S)-4-(6-aminopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;(3S)-1-(6-aminopyrimidin-4-yl)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3R)-1-(6-aminopyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;1-(6-aminopyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]propan-1-one;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 4205.60 g/mol, XLogP of 41.68, 58 rotatable bonds, 14 hydrogen bond donors, and 74 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(6-aminopyrimidin-4-yl)-3-[3-(2-tert-butyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butan-1-one;3-[(2S)-4-(6-aminopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;(3S)-1-(6-aminopyrimidin-4-yl)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3R)-1-(6-aminopyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;1-(6-aminopyrimidin-4-yl)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]propan-1-one;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 159869811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).