bis([2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane);cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane

C100H129N27O15S5 — CID 158800271

About bis([2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane);cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane

bis([2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane);cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane (PubChem CID 158800271) has the molecular formula C100H129N27O15S5 and a molecular weight of 2109.64 g/mol. Its IUPAC name is bis([2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane);cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: bis([2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane);cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane
• PubChem CID: 158800271
• Molecular Formula: C100H129N27O15S5
• Molecular Weight: 2109.64 g/mol
• Exact Mass: 2107.88
• IUPAC Name: bis([2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane);cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane
• SMILES: COc1cc(-c2nc(N=S(C)(=O)C3CC3)cc(N3CCOC[C@H]3C)n2)cc(C)n1.COc1cc(-c2nc(N=[S@@](C)(=O)C3CC3)cc(N3CCOC[C@H]3C)n2)cc(C)n1.COc1cc(-c2nc(N=[S@](C)(=O)C3CC3)cc(N3CCOC[C@H]3C)n2)cc(C)n1.C[C@@H]1COCCN1c1cc(N=[S@@](C)(=O)C2COC2)nc(-n2cnc3ccccc32)n1.C[C@@H]1COCCN1c1cc(N=[S@@](C)(=O)C2COC2)nc(-n2cnc3ccccc32)n1
• InChI: InChI=1S/2C20H24N6O3S.3C20H27N5O3S/c2*1-14-10-28-8-7-25(14)19-9-18(24-30(2,27)15-11-29-12-15)22-20(23-19)26-13-21-16-5-3-4-6-17(16)26;3*1-13-9-15(10-19(21-13)27-3)20-22-17(24-29(4,26)16-5-6-16)11-18(23-20)25-7-8-28-12-14(25)2/h2*3-6,9,13-15H,7-8,10-12H2,1-2H3;3*9-11,14,16H,5-8,12H2,1-4H3/t2*14-,30+;14-,29?;14-,29+;14-,29-/m11111/s1
• InChIKey: ITJXHIQSPRIEFX-POBOBVBFSA-N
• XLogP: 13.25
• TPSA: 458.86 Ų
• H-Bond Acceptors: 42
• Rotatable Bonds: 23
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2109.64
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	42

Frequently Asked Questions

What is the IUPAC name of bis([2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane);cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane?

The IUPAC name of bis([2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane);cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane (CID 158800271) is bis([2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane);cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane.

What is the SMILES notation for bis([2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane);cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane?

The canonical SMILES for bis([2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane);cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane is COc1cc(-c2nc(N=S(C)(=O)C3CC3)cc(N3CCOC[C@H]3C)n2)cc(C)n1.COc1cc(-c2nc(N=[S@@](C)(=O)C3CC3)cc(N3CCOC[C@H]3C)n2)cc(C)n1.COc1cc(-c2nc(N=[S@](C)(=O)C3CC3)cc(N3CCOC[C@H]3C)n2)cc(C)n1.C[C@@H]1COCCN1c1cc(N=[S@@](C)(=O)C2COC2)nc(-n2cnc3ccccc32)n1.C[C@@H]1COCCN1c1cc(N=[S@@](C)(=O)C2COC2)nc(-n2cnc3ccccc32)n1.

What is the InChIKey of bis([2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane);cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane?

The InChIKey is ITJXHIQSPRIEFX-POBOBVBFSA-N. The full InChI is InChI=1S/2C20H24N6O3S.3C20H27N5O3S/c2*1-14-10-28-8-7-25(14)19-9-18(24-30(2,27)15-11-29-12-15)22-20(23-19)26-13-21-16-5-3-4-6-17(16)26;3*1-13-9-15(10-19(21-13)27-3)20-22-17(24-29(4,26)16-5-6-16)11-18(23-20)25-7-8-28-12-14(25)2/h2*3-6,9,13-15H,7-8,10-12H2,1-2H3;3*9-11,14,16H,5-8,12H2,1-4H3/t2*14-,30+;14-,29?;14-,29+;14-,29-/m11111/s1.

What are the key properties of bis([2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane);cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane?

bis([2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane);cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane has a molecular weight of 2109.64 g/mol, XLogP of 13.25, 23 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for bis([2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane);cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 158800271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).