[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

C80H105N21O12S4 — CID 158347841

About [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

[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 158347841) has the molecular formula C80H105N21O12S4 and a molecular weight of 1681.12 g/mol. Its IUPAC name is [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: [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: 158347841
• Molecular Formula: C80H105N21O12S4
• Molecular Weight: 1681.12 g/mol
• Exact Mass: 1679.71
• IUPAC Name: [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
• InChI: InChI=1S/C20H24N6O3S.3C20H27N5O3S/c1-14-10-28-8-7-25(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/h3-6,9,13-15H,7-8,10-12H2,1-2H3;3*9-11,14,16H,5-8,12H2,1-4H3/t14-,30+;14-,29?;14-,29+;14-,29-/m1111/s1
• InChIKey: GRYIGFXRIOLXHD-DNEKYMGFSA-N
• XLogP: 11.09
• TPSA: 364.13 Ų
• H-Bond Acceptors: 33
• Rotatable Bonds: 19
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1681.12
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of [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 [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 158347841) is [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 [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 [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.

What is the InChIKey of [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 GRYIGFXRIOLXHD-DNEKYMGFSA-N. The full InChI is InChI=1S/C20H24N6O3S.3C20H27N5O3S/c1-14-10-28-8-7-25(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/h3-6,9,13-15H,7-8,10-12H2,1-2H3;3*9-11,14,16H,5-8,12H2,1-4H3/t14-,30+;14-,29?;14-,29+;14-,29-/m1111/s1.

What are the key properties of [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?

[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 1681.12 g/mol, XLogP of 11.09, 19 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [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 158347841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).