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

C25H27N5O2S — CID 46912380

IUPAC4-[[4-benzyl-6-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESOCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(NC4CCC(O)CC4)n3)sc2c1
InChIInChI=1S/C25H27N5O2S/c31-15-17-6-11-21-22(13-17)33-25(28-21)30-23-14-19(12-16-4-2-1-3-5-16)27-24(29-23)26-18-7-9-20(32)10-8-18/h1-6,11,13-14,18,20,31-32H,7-10,12,15H2,(H2,26,27,28,29,30)
InChIKeyNXVUIDPRLFAVMR-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.63
Rot. Bonds7

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

4-[[4-benzyl-6-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 46912380) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is 4-[[4-benzyl-6-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-benzyl-6-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
PubChem CID46912380
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC Name4-[[4-benzyl-6-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESOCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(NC4CCC(O)CC4)n3)sc2c1
InChIInChI=1S/C25H27N5O2S/c31-15-17-6-11-21-22(13-17)33-25(28-21)30-23-14-19(12-16-4-2-1-3-5-16)27-24(29-23)26-18-7-9-20(32)10-8-18/h1-6,11,13-14,18,20,31-32H,7-10,12,15H2,(H2,26,27,28,29,30)
InChIKeyNXVUIDPRLFAVMR-UHFFFAOYSA-N
XLogP4.63
TPSA103.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-[[4-benzyl-6-[(6-propyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 87070553
2-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]butanoic acid
CID 87070484
2-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]acetic acid
CID 87071204
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
cis-(1S,2R)-2-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 87071203
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
4-[[6-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-pyridinyl]amino]cyclohexan-1-ol
CID 53379572
3-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one
CID 160644699
4-[[4-benzyl-6-[(7-bromo-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 162074796
4-[[4-benzyl-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]-3-methylbenzenethiol
CID 87075263

Frequently Asked Questions

What is the IUPAC name of 4-[[4-benzyl-6-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-benzyl-6-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 46912380) is 4-[[4-benzyl-6-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-benzyl-6-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-benzyl-6-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol is OCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(NC4CCC(O)CC4)n3)sc2c1.
What is the InChIKey of 4-[[4-benzyl-6-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is NXVUIDPRLFAVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c31-15-17-6-11-21-22(13-17)33-25(28-21)30-23-14-19(12-16-4-2-1-3-5-16)27-24(29-23)26-18-7-9-20(32)10-8-18/h1-6,11,13-14,18,20,31-32H,7-10,12,15H2,(H2,26,27,28,29,30).
What are the key properties of 4-[[4-benzyl-6-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
4-[[4-benzyl-6-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 461.59 g/mol, XLogP of 4.63, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-benzyl-6-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 46912380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).