ethyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxylate;2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methane;methyl 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate

C115H147N23O22S5 — CID 157077268

IUPACethyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxylate;2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methane;methyl 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate
SMILESC.CCOC(=O)c1cnc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)C2C(C)C)nc1C.COC(=O)c1cnc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C.Cc1nc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)[C@@H]2C(C)C)ncc1C(C)(C)O.Cc1nc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)[C@@H]2C(C)C)ncc1C(N)=O.Cc1nc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)ncc1C(N)=O
InChIInChI=1S/C24H30N4O5S.C24H32N4O4S.C22H27N5O5S.2C22H27N5O4S.CH4/c1-6-33-23(30)18-12-25-24(26-15(18)4)28-8-7-27-19-11-21(34(5,31)32)17(13-29)9-16(19)10-20(27)22(28)14(2)3;1-14(2)22-20-10-16-9-17(13-29)21(33(6,31)32)11-19(16)27(20)7-8-28(22)23-25-12-18(15(3)26-23)24(4,5)30;1-12(2)19-20-25-16-8-14(11-28)18(33(5,30)31)9-17(16)26(20)6-7-27(19)22-23-10-15(13(3)24-22)21(29)32-4;2*1-12(2)20-18-8-14-7-15(11-28)19(32(4,30)31)9-17(14)26(18)5-6-27(20)22-24-10-16(21(23)29)13(3)25-22;/h9-12,14,22,29H,6-8,13H2,1-5H3;9-12,14,22,29-30H,7-8,13H2,1-6H3;8-10,12,19,28H,6-7,11H2,1-5H3;2*7-10,12,20,28H,5-6,11H2,1-4H3,(H2,23,29);1H4/t;22-;19-;2*20-;/m.0110./s1
InChIKeyADCQHSHFDDAPOZ-PCBINCSYSA-N
MW2363.91 g/mol
LogP12.68
Rot. Bonds26

About ethyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxylate;2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methane;methyl 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate

ethyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxylate;2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methane;methyl 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate (PubChem CID 157077268) has the molecular formula C115H147N23O22S5 and a molecular weight of 2363.91 g/mol. Its IUPAC name is ethyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxylate;2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methane;methyl 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxylate;2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methane;methyl 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate
PubChem CID157077268
Molecular FormulaC115H147N23O22S5
Molecular Weight2363.91 g/mol
Exact Mass2361.97
IUPAC Nameethyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxylate;2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methane;methyl 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate
SMILESC.CCOC(=O)c1cnc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)C2C(C)C)nc1C.COC(=O)c1cnc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C.Cc1nc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)[C@@H]2C(C)C)ncc1C(C)(C)O.Cc1nc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)[C@@H]2C(C)C)ncc1C(N)=O.Cc1nc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)ncc1C(N)=O
InChIInChI=1S/C24H30N4O5S.C24H32N4O4S.C22H27N5O5S.2C22H27N5O4S.CH4/c1-6-33-23(30)18-12-25-24(26-15(18)4)28-8-7-27-19-11-21(34(5,31)32)17(13-29)9-16(19)10-20(27)22(28)14(2)3;1-14(2)22-20-10-16-9-17(13-29)21(33(6,31)32)11-19(16)27(20)7-8-28(22)23-25-12-18(15(3)26-23)24(4,5)30;1-12(2)19-20-25-16-8-14(11-28)18(33(5,30)31)9-17(16)26(20)6-7-27(19)22-23-10-15(13(3)24-22)21(29)32-4;2*1-12(2)20-18-8-14-7-15(11-28)19(32(4,30)31)9-17(14)26(18)5-6-27(20)22-24-10-16(21(23)29)13(3)25-22;/h9-12,14,22,29H,6-8,13H2,1-5H3;9-12,14,22,29-30H,7-8,13H2,1-6H3;8-10,12,19,28H,6-7,11H2,1-5H3;2*7-10,12,20,28H,5-6,11H2,1-4H3,(H2,23,29);1H4/t;22-;19-;2*20-;/m.0110./s1
InChIKeyADCQHSHFDDAPOZ-PCBINCSYSA-N
XLogP12.68
TPSA613.50 Ų
H-Bond Donors8
H-Bond Acceptors43
Rotatable Bonds26
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002363.91
LogP ≤ 512.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1043

Analyze ethyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxylate;2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methane;methyl 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate with MolForge

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Related Compounds

2-[(1S)-8-[[[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]-methylamino]methoxymethyl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 144981458
2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol;2-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methyl (1R)-2-[5-(2-hydroxypropan-2-yl)-4-methylpyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate
CID 158216338
2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol;2-[2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methyl (1R)-2-[5-(2-hydroxypropan-2-yl)-4-methylpyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate
CID 158216339
2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol;2-[2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methane;methyl (1R)-2-[5-(2-hydroxypropan-2-yl)-4-methylpyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate
CID 158219020
[4-cyclopropyl-2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]pyrimidin-5-yl]methanol;[4-cyclopropyl-2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]pyrimidin-5-yl]methanol;(1R)-2-(4,5-dimethylpyrimidin-2-yl)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;(1R)-8-ethyl-2-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]methanol;2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N,N,4-trimethylpyrimidine-5-carboxamide
CID 158822456
2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol;ethane;2-[2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methyl (1R)-2-[5-(2-hydroxypropan-2-yl)-4-methylpyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate
CID 159282512
1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanone;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole
CID 160070301
2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol;2-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;2-[2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methyl (1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole-8-carboxylate
CID 161180533
2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol;2-[2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methane;methyl (1R)-2-[5-(2-hydroxypropan-2-yl)-4-methylpyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate
CID 162160209
2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol;2-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methane;methyl (1R)-2-[5-(2-hydroxypropan-2-yl)-4-methylpyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate
CID 162160210
1-(2-chloro-4-methylpyrimidin-5-yl)ethanone;(1R)-1-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanol;(1S)-1-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanol;(1R)-1-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanol;(1S)-1-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanol;methane;methyl (1R)-2-(5-acetyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate
CID 157051479
magnesium;acetyl acetate;[2-(5-acetyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methyl acetate;carbanide;1-[2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]ethanone;2-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;2-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;chloride
CID 157118234

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxylate;2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methane;methyl 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxylate;2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methane;methyl 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate (CID 157077268) is ethyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxylate;2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methane;methyl 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxylate;2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methane;methyl 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxylate;2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methane;methyl 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate is C.CCOC(=O)c1cnc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)C2C(C)C)nc1C.COC(=O)c1cnc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C.Cc1nc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)[C@@H]2C(C)C)ncc1C(C)(C)O.Cc1nc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)[C@@H]2C(C)C)ncc1C(N)=O.Cc1nc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)ncc1C(N)=O.
What is the InChIKey of ethyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxylate;2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methane;methyl 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate?
The InChIKey is ADCQHSHFDDAPOZ-PCBINCSYSA-N. The full InChI is InChI=1S/C24H30N4O5S.C24H32N4O4S.C22H27N5O5S.2C22H27N5O4S.CH4/c1-6-33-23(30)18-12-25-24(26-15(18)4)28-8-7-27-19-11-21(34(5,31)32)17(13-29)9-16(19)10-20(27)22(28)14(2)3;1-14(2)22-20-10-16-9-17(13-29)21(33(6,31)32)11-19(16)27(20)7-8-28(22)23-25-12-18(15(3)26-23)24(4,5)30;1-12(2)19-20-25-16-8-14(11-28)18(33(5,30)31)9-17(16)26(20)6-7-27(19)22-23-10-15(13(3)24-22)21(29)32-4;2*1-12(2)20-18-8-14-7-15(11-28)19(32(4,30)31)9-17(14)26(18)5-6-27(20)22-24-10-16(21(23)29)13(3)25-22;/h9-12,14,22,29H,6-8,13H2,1-5H3;9-12,14,22,29-30H,7-8,13H2,1-6H3;8-10,12,19,28H,6-7,11H2,1-5H3;2*7-10,12,20,28H,5-6,11H2,1-4H3,(H2,23,29);1H4/t;22-;19-;2*20-;/m.0110./s1.
What are the key properties of ethyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxylate;2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methane;methyl 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate?
ethyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxylate;2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methane;methyl 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate has a molecular weight of 2363.91 g/mol, XLogP of 12.68, 26 rotatable bonds, 8 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxylate;2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methane;methyl 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 157077268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).