(1S)-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 135169669

IUPAC(1S)-2-[[4-methoxy-6-[[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESCOc1cc(OCc2ccnc(Nc3ccn(C)n3)n2)cc2sc(NC3CCCC[C@@H]3O)nc12
InChIInChI=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
InChIKeyOPERHRGKPSPOEG-DJNXLDHESA-N
MW481.58 g/mol
LogP3.87
Rot. Bonds8

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

(1S)-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 135169669) has the molecular formula C23H27N7O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is (1S)-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(1S)-2-[[4-methoxy-6-[[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
PubChem CID135169669
Molecular FormulaC23H27N7O3S
Molecular Weight481.58 g/mol
Exact Mass481.19
IUPAC Name(1S)-2-[[4-methoxy-6-[[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESCOc1cc(OCc2ccnc(Nc3ccn(C)n3)n2)cc2sc(NC3CCCC[C@@H]3O)nc12
InChIInChI=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
InChIKeyOPERHRGKPSPOEG-DJNXLDHESA-N
XLogP3.87
TPSA119.24 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (1S)-2-[[4-methoxy-6-[[2-[(1-methylpyrazol-3-yl)amino]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 (1S)-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 (1S)-2-[[4-methoxy-6-[[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 135169669) is (1S)-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 (1S)-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 (1S)-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(NC3CCCC[C@@H]3O)nc12.
What is the InChIKey of (1S)-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-DJNXLDHESA-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 (1S)-2-[[4-methoxy-6-[[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
(1S)-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 (1S)-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 135169669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).