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

C24H24ClN5OS — CID 73346554

IUPAC4-[[4-benzyl-6-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(Cc3ccccc3)cc(Nc3nc4ccc(Cl)cc4s3)n2)CC1
InChIInChI=1S/C24H24ClN5OS/c25-16-6-11-20-21(13-16)32-24(28-20)30-22-14-18(12-15-4-2-1-3-5-15)27-23(29-22)26-17-7-9-19(31)10-8-17/h1-6,11,13-14,17,19,31H,7-10,12H2,(H2,26,27,28,29,30)
InChIKeyZRTDSOVGBJZNBQ-UHFFFAOYSA-N
MW466.01 g/mol
LogP5.79
Rot. Bonds6

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

4-[[4-benzyl-6-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 73346554) has the molecular formula C24H24ClN5OS and a molecular weight of 466.01 g/mol. Its IUPAC name is 4-[[4-benzyl-6-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-benzyl-6-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
PubChem CID73346554
Molecular FormulaC24H24ClN5OS
Molecular Weight466.01 g/mol
Exact Mass465.14
IUPAC Name4-[[4-benzyl-6-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(Cc3ccccc3)cc(Nc3nc4ccc(Cl)cc4s3)n2)CC1
InChIInChI=1S/C24H24ClN5OS/c25-16-6-11-20-21(13-16)32-24(28-20)30-22-14-18(12-15-4-2-1-3-5-15)27-23(29-22)26-17-7-9-19(31)10-8-17/h1-6,11,13-14,17,19,31H,7-10,12H2,(H2,26,27,28,29,30)
InChIKeyZRTDSOVGBJZNBQ-UHFFFAOYSA-N
XLogP5.79
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.01
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[4-benzyl-6-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-benzyl-6-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-benzyl-6-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 73346554) is 4-[[4-benzyl-6-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-benzyl-6-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-benzyl-6-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2nc(Cc3ccccc3)cc(Nc3nc4ccc(Cl)cc4s3)n2)CC1.
What is the InChIKey of 4-[[4-benzyl-6-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is ZRTDSOVGBJZNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5OS/c25-16-6-11-20-21(13-16)32-24(28-20)30-22-14-18(12-15-4-2-1-3-5-15)27-23(29-22)26-17-7-9-19(31)10-8-17/h1-6,11,13-14,17,19,31H,7-10,12H2,(H2,26,27,28,29,30).
What are the key properties of 4-[[4-benzyl-6-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
4-[[4-benzyl-6-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 466.01 g/mol, XLogP of 5.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-benzyl-6-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 73346554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).