trans-(1S,2S)-2-[[4-methoxy-6-[[2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

C22H25N7O3S — CID 162646569

IUPACtrans-(1S,2S)-2-[[4-methoxy-6-[[2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESCOc1cc(OCc2ccnc(Nc3ccn[nH]3)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12
InChIInChI=1S/C22H25N7O3S/c1-31-17-10-14(32-12-13-6-8-23-21(25-13)27-19-7-9-24-29-19)11-18-20(17)28-22(33-18)26-15-4-2-3-5-16(15)30/h6-11,15-16,30H,2-5,12H2,1H3,(H,26,28)(H2,23,24,25,27,29)/t15-,16-/m0/s1
InChIKeyLZOSXHNHJNCJLH-HOTGVXAUSA-N
MW467.56 g/mol
LogP3.86
Rot. Bonds8

About trans-(1S,2S)-2-[[4-methoxy-6-[[2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

trans-(1S,2S)-2-[[4-methoxy-6-[[2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 162646569) 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-5-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[4-methoxy-6-[[2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
PubChem CID162646569
Molecular FormulaC22H25N7O3S
Molecular Weight467.56 g/mol
Exact Mass467.17
IUPAC Nametrans-(1S,2S)-2-[[4-methoxy-6-[[2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESCOc1cc(OCc2ccnc(Nc3ccn[nH]3)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12
InChIInChI=1S/C22H25N7O3S/c1-31-17-10-14(32-12-13-6-8-23-21(25-13)27-19-7-9-24-29-19)11-18-20(17)28-22(33-18)26-15-4-2-3-5-16(15)30/h6-11,15-16,30H,2-5,12H2,1H3,(H,26,28)(H2,23,24,25,27,29)/t15-,16-/m0/s1
InChIKeyLZOSXHNHJNCJLH-HOTGVXAUSA-N
XLogP3.86
TPSA130.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze trans-(1S,2S)-2-[[4-methoxy-6-[[2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[4-methoxy-6-[[2-(1H-pyrazol-5-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-5-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 162646569) is trans-(1S,2S)-2-[[4-methoxy-6-[[2-(1H-pyrazol-5-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-5-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-5-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is COc1cc(OCc2ccnc(Nc3ccn[nH]3)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-5-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The InChIKey is LZOSXHNHJNCJLH-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H25N7O3S/c1-31-17-10-14(32-12-13-6-8-23-21(25-13)27-19-7-9-24-29-19)11-18-20(17)28-22(33-18)26-15-4-2-3-5-16(15)30/h6-11,15-16,30H,2-5,12H2,1H3,(H,26,28)(H2,23,24,25,27,29)/t15-,16-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[4-methoxy-6-[[2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
trans-(1S,2S)-2-[[4-methoxy-6-[[2-(1H-pyrazol-5-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-5-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 162646569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).