trans-(1S,2S)-2-[[4-methoxy-6-[[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

C23H27N7O3S — CID 162667466

About trans-(1S,2S)-2-[[4-methoxy-6-[[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

trans-(1S,2S)-2-[[4-methoxy-6-[[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 162667466) has the molecular formula C23H27N7O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[4-methoxy-6-[[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[[4-methoxy-6-[[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
• PubChem CID: 162667466
• Molecular Formula: C23H27N7O3S
• Molecular Weight: 481.58 g/mol
• Exact Mass: 481.19
• IUPAC Name: trans-(1S,2S)-2-[[4-methoxy-6-[[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
• SMILES: COc1cc(OCc2ccnc(Nc3ccn(C)n3)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12
• InChI: InChI=1S/C23H27N7O3S/c1-30-10-8-20(29-30)27-22-24-9-7-14(25-22)13-33-15-11-18(32-2)21-19(12-15)34-23(28-21)26-16-5-3-4-6-17(16)31/h7-12,16-17,31H,3-6,13H2,1-2H3,(H,26,28)(H,24,25,27,29)/t16-,17-/m0/s1
• InChIKey: OPERHRGKPSPOEG-IRXDYDNUSA-N
• XLogP: 3.87
• TPSA: 119.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.58
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[4-methoxy-6-[[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

The IUPAC name of trans-(1S,2S)-2-[[4-methoxy-6-[[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 162667466) is trans-(1S,2S)-2-[[4-methoxy-6-[[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

What is the SMILES notation for trans-(1S,2S)-2-[[4-methoxy-6-[[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

The canonical SMILES for trans-(1S,2S)-2-[[4-methoxy-6-[[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is COc1cc(OCc2ccnc(Nc3ccn(C)n3)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12.

What is the InChIKey of trans-(1S,2S)-2-[[4-methoxy-6-[[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

The InChIKey is OPERHRGKPSPOEG-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H27N7O3S/c1-30-10-8-20(29-30)27-22-24-9-7-14(25-22)13-33-15-11-18(32-2)21-19(12-15)34-23(28-21)26-16-5-3-4-6-17(16)31/h7-12,16-17,31H,3-6,13H2,1-2H3,(H,26,28)(H,24,25,27,29)/t16-,17-/m0/s1.

What are the key properties of trans-(1S,2S)-2-[[4-methoxy-6-[[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

trans-(1S,2S)-2-[[4-methoxy-6-[[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 481.58 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[[4-methoxy-6-[[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 162667466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).