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

C22H25N7O3S — CID 162656137

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

trans-(1S,2S)-2-[[4-methoxy-6-[[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 162656137) has the molecular formula C22H25N7O3S and a molecular weight of 467.56 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[4-methoxy-6-[[2-(1H-pyrazol-4-ylamino)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-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
• PubChem CID: 162656137
• Molecular Formula: C22H25N7O3S
• Molecular Weight: 467.56 g/mol
• Exact Mass: 467.17
• IUPAC Name: trans-(1S,2S)-2-[[4-methoxy-6-[[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
• SMILES: COc1cc(OCc2ccnc(Nc3cn[nH]c3)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12
• InChI: InChI=1S/C22H25N7O3S/c1-31-18-8-15(32-12-13-6-7-23-21(26-13)27-14-10-24-25-11-14)9-19-20(18)29-22(33-19)28-16-4-2-3-5-17(16)30/h6-11,16-17,30H,2-5,12H2,1H3,(H,24,25)(H,28,29)(H,23,26,27)/t16-,17-/m0/s1
• InChIKey: DKQKTLVTAWREHY-IRXDYDNUSA-N
• XLogP: 3.86
• TPSA: 130.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.56
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[4-methoxy-6-[[2-(1H-pyrazol-4-ylamino)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-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 162656137) is trans-(1S,2S)-2-[[4-methoxy-6-[[2-(1H-pyrazol-4-ylamino)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-(1H-pyrazol-4-ylamino)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-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is COc1cc(OCc2ccnc(Nc3cn[nH]c3)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12.

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

The InChIKey is DKQKTLVTAWREHY-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H25N7O3S/c1-31-18-8-15(32-12-13-6-7-23-21(26-13)27-14-10-24-25-11-14)9-19-20(18)29-22(33-19)28-16-4-2-3-5-17(16)30/h6-11,16-17,30H,2-5,12H2,1H3,(H,24,25)(H,28,29)(H,23,26,27)/t16-,17-/m0/s1.

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

trans-(1S,2S)-2-[[4-methoxy-6-[[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 467.56 g/mol, XLogP of 3.86, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[[4-methoxy-6-[[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 162656137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).