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

C25H27N5OS — CID 73348034

IUPAC4-[[4-benzyl-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(NC4CCC(O)CC4)n3)sc2c1
InChIInChI=1S/C25H27N5OS/c1-16-7-12-21-22(13-16)32-25(28-21)30-23-15-19(14-17-5-3-2-4-6-17)27-24(29-23)26-18-8-10-20(31)11-9-18/h2-7,12-13,15,18,20,31H,8-11,14H2,1H3,(H2,26,27,28,29,30)
InChIKeyYNVBUFWEFFQVHM-UHFFFAOYSA-N
MW445.59 g/mol
LogP5.44
Rot. Bonds6

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

4-[[4-benzyl-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 73348034) has the molecular formula C25H27N5OS and a molecular weight of 445.59 g/mol. Its IUPAC name is 4-[[4-benzyl-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-benzyl-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
PubChem CID73348034
Molecular FormulaC25H27N5OS
Molecular Weight445.59 g/mol
Exact Mass445.19
IUPAC Name4-[[4-benzyl-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(NC4CCC(O)CC4)n3)sc2c1
InChIInChI=1S/C25H27N5OS/c1-16-7-12-21-22(13-16)32-25(28-21)30-23-15-19(14-17-5-3-2-4-6-17)27-24(29-23)26-18-8-10-20(31)11-9-18/h2-7,12-13,15,18,20,31H,8-11,14H2,1H3,(H2,26,27,28,29,30)
InChIKeyYNVBUFWEFFQVHM-UHFFFAOYSA-N
XLogP5.44
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[4-benzyl-6-[(6-methyl-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

Related Compounds

2-[[6-Benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazole-6-carbonitrile
CID 46912279
4-[[4-Benzyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 46913758
4-[[4-Benzyl-6-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 73346554
4-[[4-Benzyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 73349574
CID 73352604
CID 73352604
trans-4-{[4-(1,3-Benzothiazol-2-ylamino)-6-(phenylmethyl)-2-pyrimidinyl]amino}cyclohexanol
CID 73357167
N-(6-(2-(3-Phenylpropoxy)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182023
N-(6-(2-(Benzylamino)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25183032
4-[[4-Benzyl-6-[(5-ethyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 46912278
4-[[4-Benzyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 73348028
4-[[4-Benzyl-6-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 73351136
trans-4-{[4-{[6-(Methyloxy)-1,3-benzothiazol-2-yl]amino}-6-(phenylmethyl)-2-pyrimidinyl]amino}cyclohexanol
CID 73352600

Frequently Asked Questions

What is the IUPAC name of 4-[[4-benzyl-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-benzyl-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 73348034) is 4-[[4-benzyl-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-benzyl-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-benzyl-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol is Cc1ccc2nc(Nc3cc(Cc4ccccc4)nc(NC4CCC(O)CC4)n3)sc2c1.
What is the InChIKey of 4-[[4-benzyl-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is YNVBUFWEFFQVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5OS/c1-16-7-12-21-22(13-16)32-25(28-21)30-23-15-19(14-17-5-3-2-4-6-17)27-24(29-23)26-18-8-10-20(31)11-9-18/h2-7,12-13,15,18,20,31H,8-11,14H2,1H3,(H2,26,27,28,29,30).
What are the key properties of 4-[[4-benzyl-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
4-[[4-benzyl-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 445.59 g/mol, XLogP of 5.44, 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-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 73348034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).