bis(1-[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]ethanol);1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanol;bis(1-[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]propan-1-ol);bis(1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol);1-[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]propan-1-one;1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-one

C213H287N45O27S9 — CID 159320842

IUPACbis(1-[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]ethanol);1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanol;bis(1-[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]propan-1-ol);bis(1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol);1-[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]propan-1-one;1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-one
SMILESCCC(=O)c1cnc(N2CCn3c(nc4cc(CC)c(S(C)(=O)=O)cc43)[C@@H]2C(C)C)nc1C.CCC(=O)c1cnc(N2CCn3c(nc4cc(CC)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(C)O)c(C)n1)[C@@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(C)O)c(C)n1)[C@@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(C)O)c(C)n1)[C@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(O)CC)c(C)n1)[C@@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(O)CC)c(C)n1)[C@@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(O)CC)c(C)n1)[C@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(O)CC)c(C)n1)[C@H]3C(C)C
InChIInChI=1S/4C24H33N5O3S.2C24H31N5O3S.3C23H31N5O3S/c6*1-7-16-11-18-19(12-21(16)33(6,31)32)28-9-10-29(22(14(3)4)23(28)27-18)24-25-13-17(15(5)26-24)20(30)8-2;3*1-7-16-10-18-19(11-20(16)32(6,30)31)27-8-9-28(21(13(2)3)22(27)26-18)23-24-12-17(15(5)29)14(4)25-23/h4*11-14,20,22,30H,7-10H2,1-6H3;2*11-14,22H,7-10H2,1-6H3;3*10-13,15,21,29H,7-9H2,1-6H3/t4*20?,22-;2*22-;3*15?,21-/m110010110/s1
InChIKeyLDSZAXPSCNFUHH-FAEXEUDOSA-N
MW4198.53 g/mol
LogP32.98
Rot. Bonds51

About bis(1-[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]ethanol);1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanol;bis(1-[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]propan-1-ol);bis(1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol);1-[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]propan-1-one;1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-one

bis(1-[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]ethanol);1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanol;bis(1-[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]propan-1-ol);bis(1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol);1-[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]propan-1-one;1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-one (PubChem CID 159320842) has the molecular formula C213H287N45O27S9 and a molecular weight of 4198.53 g/mol. Its IUPAC name is bis(1-[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]ethanol);1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanol;bis(1-[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]propan-1-ol);bis(1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol);1-[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]propan-1-one;1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-one.

Molecular Properties

Compound Namebis(1-[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]ethanol);1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanol;bis(1-[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]propan-1-ol);bis(1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol);1-[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]propan-1-one;1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-one
PubChem CID159320842
Molecular FormulaC213H287N45O27S9
Molecular Weight4198.53 g/mol
Exact Mass4195.00
IUPAC Namebis(1-[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]ethanol);1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanol;bis(1-[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]propan-1-ol);bis(1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol);1-[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]propan-1-one;1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-one
SMILESCCC(=O)c1cnc(N2CCn3c(nc4cc(CC)c(S(C)(=O)=O)cc43)[C@@H]2C(C)C)nc1C.CCC(=O)c1cnc(N2CCn3c(nc4cc(CC)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(C)O)c(C)n1)[C@@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(C)O)c(C)n1)[C@@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(C)O)c(C)n1)[C@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(O)CC)c(C)n1)[C@@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(O)CC)c(C)n1)[C@@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(O)CC)c(C)n1)[C@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(O)CC)c(C)n1)[C@H]3C(C)C
InChIInChI=1S/4C24H33N5O3S.2C24H31N5O3S.3C23H31N5O3S/c6*1-7-16-11-18-19(12-21(16)33(6,31)32)28-9-10-29(22(14(3)4)23(28)27-18)24-25-13-17(15(5)26-24)20(30)8-2;3*1-7-16-10-18-19(11-20(16)32(6,30)31)27-8-9-28(21(13(2)3)22(27)26-18)23-24-12-17(15(5)29)14(4)25-23/h4*11-14,20,22,30H,7-10H2,1-6H3;2*11-14,22H,7-10H2,1-6H3;3*10-13,15,21,29H,7-9H2,1-6H3/t4*20?,22-;2*22-;3*15?,21-/m110010110/s1
InChIKeyLDSZAXPSCNFUHH-FAEXEUDOSA-N
XLogP32.98
TPSA904.57 Ų
H-Bond Donors7
H-Bond Acceptors72
Rotatable Bonds51
Heavy Atoms294
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004198.53
LogP ≤ 532.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1072

Analyze bis(1-[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]ethanol);1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanol;bis(1-[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]propan-1-ol);bis(1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol);1-[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]propan-1-one;1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(1-[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]ethanol);1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanol;bis(1-[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]propan-1-ol);bis(1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol);1-[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]propan-1-one;1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-one?
The IUPAC name of bis(1-[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]ethanol);1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanol;bis(1-[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]propan-1-ol);bis(1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol);1-[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]propan-1-one;1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-one (CID 159320842) is bis(1-[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]ethanol);1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanol;bis(1-[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]propan-1-ol);bis(1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol);1-[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]propan-1-one;1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-one.
What is the SMILES notation for bis(1-[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]ethanol);1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanol;bis(1-[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]propan-1-ol);bis(1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol);1-[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]propan-1-one;1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-one?
The canonical SMILES for bis(1-[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]ethanol);1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanol;bis(1-[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]propan-1-ol);bis(1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol);1-[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]propan-1-one;1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-one is CCC(=O)c1cnc(N2CCn3c(nc4cc(CC)c(S(C)(=O)=O)cc43)[C@@H]2C(C)C)nc1C.CCC(=O)c1cnc(N2CCn3c(nc4cc(CC)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(C)O)c(C)n1)[C@@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(C)O)c(C)n1)[C@@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(C)O)c(C)n1)[C@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(O)CC)c(C)n1)[C@@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(O)CC)c(C)n1)[C@@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(O)CC)c(C)n1)[C@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(O)CC)c(C)n1)[C@H]3C(C)C.
What is the InChIKey of bis(1-[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]ethanol);1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanol;bis(1-[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]propan-1-ol);bis(1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol);1-[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]propan-1-one;1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-one?
The InChIKey is LDSZAXPSCNFUHH-FAEXEUDOSA-N. The full InChI is InChI=1S/4C24H33N5O3S.2C24H31N5O3S.3C23H31N5O3S/c6*1-7-16-11-18-19(12-21(16)33(6,31)32)28-9-10-29(22(14(3)4)23(28)27-18)24-25-13-17(15(5)26-24)20(30)8-2;3*1-7-16-10-18-19(11-20(16)32(6,30)31)27-8-9-28(21(13(2)3)22(27)26-18)23-24-12-17(15(5)29)14(4)25-23/h4*11-14,20,22,30H,7-10H2,1-6H3;2*11-14,22H,7-10H2,1-6H3;3*10-13,15,21,29H,7-9H2,1-6H3/t4*20?,22-;2*22-;3*15?,21-/m110010110/s1.
What are the key properties of bis(1-[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]ethanol);1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanol;bis(1-[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]propan-1-ol);bis(1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol);1-[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]propan-1-one;1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-one?
bis(1-[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]ethanol);1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanol;bis(1-[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]propan-1-ol);bis(1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol);1-[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]propan-1-one;1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-one has a molecular weight of 4198.53 g/mol, XLogP of 32.98, 51 rotatable bonds, 7 hydrogen bond donors, and 72 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[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]ethanol);1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanol;bis(1-[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]propan-1-ol);bis(1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol);1-[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]propan-1-one;1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-one is sourced from PubChem (CID 159320842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).