4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]adamantane-1,4-diol

C25H28N4O2S — CID 67432197

IUPAC4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]adamantane-1,4-diol
SMILESCc1cc(Nc2nccc(C)n2)cc(-c2cnc(C3(O)C4CC5CC3CC(O)(C5)C4)s2)c1
InChIInChI=1S/C25H28N4O2S/c1-14-5-17(9-20(6-14)29-23-26-4-3-15(2)28-23)21-13-27-22(32-21)25(31)18-7-16-8-19(25)12-24(30,10-16)11-18/h3-6,9,13,16,18-19,30-31H,7-8,10-12H2,1-2H3,(H,26,28,29)
InChIKeyQPXVOEPWOGCNMF-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.72
Rot. Bonds4

About 4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]adamantane-1,4-diol

4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]adamantane-1,4-diol (PubChem CID 67432197) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]adamantane-1,4-diol.

Molecular Properties

Compound Name4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]adamantane-1,4-diol
PubChem CID67432197
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]adamantane-1,4-diol
SMILESCc1cc(Nc2nccc(C)n2)cc(-c2cnc(C3(O)C4CC5CC3CC(O)(C5)C4)s2)c1
InChIInChI=1S/C25H28N4O2S/c1-14-5-17(9-20(6-14)29-23-26-4-3-15(2)28-23)21-13-27-22(32-21)25(31)18-7-16-8-19(25)12-24(30,10-16)11-18/h3-6,9,13,16,18-19,30-31H,7-8,10-12H2,1-2H3,(H,26,28,29)
InChIKeyQPXVOEPWOGCNMF-UHFFFAOYSA-N
XLogP4.72
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(1R,2R,4R,5R)-4-hydroxy-2,5-dimethyl-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
CID 70892404
(3S)-3-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]pyrrolidin-3-ol
CID 141308920
(1R,2S,4S)-4-hydroxy-2-methyl-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
CID 67432194
2-(4-fluorophenyl)-4-hydroxy-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
CID 77254927
3,3-dimethyl-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
CID 67258192
4-[5-[3-[(4-tert-butylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxycyclohexane-1-carboxamide
CID 67432392
[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]methyl cyclohexanecarboxylate
CID 123263039
1-methyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol
CID 122678424
(1R,2S,4S)-4-[5-[3-[(4-ethylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2-methylcyclohexane-1-carboxylic acid
CID 70926506
1-[5-[3-methyl-5-[[4-(oxolan-3-ylmethoxy)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
CID 67432324
trans-(1S,3R)-3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopentane-1-carboxamide
CID 67432691
1-[5-[3-methyl-5-[(4-piperidin-4-yloxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
CID 67433915

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]adamantane-1,4-diol?
The IUPAC name of 4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]adamantane-1,4-diol (CID 67432197) is 4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]adamantane-1,4-diol.
What is the SMILES notation for 4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]adamantane-1,4-diol?
The canonical SMILES for 4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]adamantane-1,4-diol is Cc1cc(Nc2nccc(C)n2)cc(-c2cnc(C3(O)C4CC5CC3CC(O)(C5)C4)s2)c1.
What is the InChIKey of 4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]adamantane-1,4-diol?
The InChIKey is QPXVOEPWOGCNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-14-5-17(9-20(6-14)29-23-26-4-3-15(2)28-23)21-13-27-22(32-21)25(31)18-7-16-8-19(25)12-24(30,10-16)11-18/h3-6,9,13,16,18-19,30-31H,7-8,10-12H2,1-2H3,(H,26,28,29).
What are the key properties of 4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]adamantane-1,4-diol?
4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]adamantane-1,4-diol has a molecular weight of 448.59 g/mol, XLogP of 4.72, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]adamantane-1,4-diol is sourced from PubChem (CID 67432197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).