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

C25H27N5O2S — CID 73352600

IUPAC4-[[4-benzyl-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESCOc1ccc2nc(Nc3cc(Cc4ccccc4)nc(NC4CCC(O)CC4)n3)sc2c1
InChIInChI=1S/C25H27N5O2S/c1-32-20-11-12-21-22(15-20)33-25(28-21)30-23-14-18(13-16-5-3-2-4-6-16)27-24(29-23)26-17-7-9-19(31)10-8-17/h2-6,11-12,14-15,17,19,31H,7-10,13H2,1H3,(H2,26,27,28,29,30)
InChIKeyGDOTWXUDXHZXHG-UHFFFAOYSA-N
MW461.59 g/mol
LogP5.14
Rot. Bonds7

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

4-[[4-benzyl-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 73352600) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is 4-[[4-benzyl-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-benzyl-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
PubChem CID73352600
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC Name4-[[4-benzyl-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESCOc1ccc2nc(Nc3cc(Cc4ccccc4)nc(NC4CCC(O)CC4)n3)sc2c1
InChIInChI=1S/C25H27N5O2S/c1-32-20-11-12-21-22(15-20)33-25(28-21)30-23-14-18(13-16-5-3-2-4-6-16)27-24(29-23)26-17-7-9-19(31)10-8-17/h2-6,11-12,14-15,17,19,31H,7-10,13H2,1H3,(H2,26,27,28,29,30)
InChIKeyGDOTWXUDXHZXHG-UHFFFAOYSA-N
XLogP5.14
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-benzyl-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-benzyl-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 73352600) is 4-[[4-benzyl-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-benzyl-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-benzyl-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol is COc1ccc2nc(Nc3cc(Cc4ccccc4)nc(NC4CCC(O)CC4)n3)sc2c1.
What is the InChIKey of 4-[[4-benzyl-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is GDOTWXUDXHZXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-32-20-11-12-21-22(15-20)33-25(28-21)30-23-14-18(13-16-5-3-2-4-6-16)27-24(29-23)26-17-7-9-19(31)10-8-17/h2-6,11-12,14-15,17,19,31H,7-10,13H2,1H3,(H2,26,27,28,29,30).
What are the key properties of 4-[[4-benzyl-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
4-[[4-benzyl-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 461.59 g/mol, XLogP of 5.14, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-benzyl-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 73352600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).