trans-(1S,2S)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-7-fluoro-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

C19H22FN5O3S — CID 135156793

IUPACtrans-(1S,2S)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-7-fluoro-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESCOc1cc(OCc2ccnc(N)n2)c(F)c2sc(N[C@H]3CCCC[C@@H]3O)nc12
InChIInChI=1S/C19H22FN5O3S/c1-27-14-8-13(28-9-10-6-7-22-18(21)23-10)15(20)17-16(14)25-19(29-17)24-11-4-2-3-5-12(11)26/h6-8,11-12,26H,2-5,9H2,1H3,(H,24,25)(H2,21,22,23)/t11-,12-/m0/s1
InChIKeyRABWKKGMTZJZEM-RYUDHWBXSA-N
MW419.48 g/mol
LogP3.11
Rot. Bonds6

About trans-(1S,2S)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-7-fluoro-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

trans-(1S,2S)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-7-fluoro-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 135156793) has the molecular formula C19H22FN5O3S and a molecular weight of 419.48 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-7-fluoro-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-7-fluoro-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
PubChem CID135156793
Molecular FormulaC19H22FN5O3S
Molecular Weight419.48 g/mol
Exact Mass419.14
IUPAC Nametrans-(1S,2S)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-7-fluoro-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESCOc1cc(OCc2ccnc(N)n2)c(F)c2sc(N[C@H]3CCCC[C@@H]3O)nc12
InChIInChI=1S/C19H22FN5O3S/c1-27-14-8-13(28-9-10-6-7-22-18(21)23-10)15(20)17-16(14)25-19(29-17)24-11-4-2-3-5-12(11)26/h6-8,11-12,26H,2-5,9H2,1H3,(H,24,25)(H2,21,22,23)/t11-,12-/m0/s1
InChIKeyRABWKKGMTZJZEM-RYUDHWBXSA-N
XLogP3.11
TPSA115.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-7-fluoro-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-7-fluoro-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 135156793) is trans-(1S,2S)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-7-fluoro-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-7-fluoro-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-7-fluoro-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is COc1cc(OCc2ccnc(N)n2)c(F)c2sc(N[C@H]3CCCC[C@@H]3O)nc12.
What is the InChIKey of trans-(1S,2S)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-7-fluoro-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The InChIKey is RABWKKGMTZJZEM-RYUDHWBXSA-N. The full InChI is InChI=1S/C19H22FN5O3S/c1-27-14-8-13(28-9-10-6-7-22-18(21)23-10)15(20)17-16(14)25-19(29-17)24-11-4-2-3-5-12(11)26/h6-8,11-12,26H,2-5,9H2,1H3,(H,24,25)(H2,21,22,23)/t11-,12-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-7-fluoro-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
trans-(1S,2S)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-7-fluoro-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 419.48 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-7-fluoro-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 135156793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).