2-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]butanoic acid

C28H31N5O3S — CID 87070484

IUPAC2-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]butanoic acid
SMILESCCC(C(=O)O)c1ccc2nc(Nc3cc(Cc4ccccc4)nc(NC4CCC(O)CC4)n3)sc2c1
InChIInChI=1S/C28H31N5O3S/c1-2-22(26(35)36)18-8-13-23-24(15-18)37-28(31-23)33-25-16-20(14-17-6-4-3-5-7-17)30-27(32-25)29-19-9-11-21(34)12-10-19/h3-8,13,15-16,19,21-22,34H,2,9-12,14H2,1H3,(H,35,36)(H2,29,30,31,32,33)
InChIKeyPGSMNQMGPKXDSC-UHFFFAOYSA-N
MW517.66 g/mol
LogP5.71
Rot. Bonds9

About 2-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]butanoic acid

2-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]butanoic acid (PubChem CID 87070484) has the molecular formula C28H31N5O3S and a molecular weight of 517.66 g/mol. Its IUPAC name is 2-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]butanoic acid.

Molecular Properties

Compound Name2-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]butanoic acid
PubChem CID87070484
Molecular FormulaC28H31N5O3S
Molecular Weight517.66 g/mol
Exact Mass517.21
IUPAC Name2-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]butanoic acid
SMILESCCC(C(=O)O)c1ccc2nc(Nc3cc(Cc4ccccc4)nc(NC4CCC(O)CC4)n3)sc2c1
InChIInChI=1S/C28H31N5O3S/c1-2-22(26(35)36)18-8-13-23-24(15-18)37-28(31-23)33-25-16-20(14-17-6-4-3-5-7-17)30-27(32-25)29-19-9-11-21(34)12-10-19/h3-8,13,15-16,19,21-22,34H,2,9-12,14H2,1H3,(H,35,36)(H2,29,30,31,32,33)
InChIKeyPGSMNQMGPKXDSC-UHFFFAOYSA-N
XLogP5.71
TPSA120.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.66
LogP ≤ 55.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]butanoic acid 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

4-[[4-benzyl-6-[(6-propyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 87070553
4-[[4-benzyl-6-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 46912380
2-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]acetic acid
CID 87071204
cis-(1S,2R)-2-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 87071203
4-[[4-[[5-(3-aminopyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-6-benzylpyrimidin-2-yl]amino]cyclohexan-1-ol
CID 123765560
4-[[4-[[ethyl(propan-2-yl)amino]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 87070433
6-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]naphthalene-2-carboxylic acid
CID 87070412
2-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 87070749
1-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]pyrrolidin-2-one
CID 157164786
3-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one
CID 160644699
N-benzyl-2-[(4-hydroxycyclohexyl)amino]-1,3-benzothiazole-6-carboxamide
CID 117091557
3-[2-[[6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one
CID 87070297

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]butanoic acid?
The IUPAC name of 2-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]butanoic acid (CID 87070484) is 2-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]butanoic acid.
What is the SMILES notation for 2-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]butanoic acid?
The canonical SMILES for 2-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]butanoic acid is CCC(C(=O)O)c1ccc2nc(Nc3cc(Cc4ccccc4)nc(NC4CCC(O)CC4)n3)sc2c1.
What is the InChIKey of 2-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]butanoic acid?
The InChIKey is PGSMNQMGPKXDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3S/c1-2-22(26(35)36)18-8-13-23-24(15-18)37-28(31-23)33-25-16-20(14-17-6-4-3-5-7-17)30-27(32-25)29-19-9-11-21(34)12-10-19/h3-8,13,15-16,19,21-22,34H,2,9-12,14H2,1H3,(H,35,36)(H2,29,30,31,32,33).
What are the key properties of 2-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]butanoic acid?
2-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]butanoic acid has a molecular weight of 517.66 g/mol, XLogP of 5.71, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]butanoic acid is sourced from PubChem (CID 87070484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).