(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

C24H28N4O3S — CID 70926506

IUPAC(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
SMILESCCc1ccnc(Nc2cc(C)cc(-c3cnc([C@]4(O)CC[C@@H](C(=O)O)[C@@H](C)C4)s3)c2)n1
InChIInChI=1S/C24H28N4O3S/c1-4-17-6-8-25-23(27-17)28-18-10-14(2)9-16(11-18)20-13-26-22(32-20)24(31)7-5-19(21(29)30)15(3)12-24/h6,8-11,13,15,19,31H,4-5,7,12H2,1-3H3,(H,29,30)(H,25,27,28)/t15-,19+,24-/m0/s1
InChIKeyNTGZJYFQFJAACD-BQMFCVJUSA-N
MW452.58 g/mol
LogP4.92
Rot. Bonds6

About (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

(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 (PubChem CID 70926506) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70926506
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name(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
SMILESCCc1ccnc(Nc2cc(C)cc(-c3cnc([C@]4(O)CC[C@@H](C(=O)O)[C@@H](C)C4)s3)c2)n1
InChIInChI=1S/C24H28N4O3S/c1-4-17-6-8-25-23(27-17)28-18-10-14(2)9-16(11-18)20-13-26-22(32-20)24(31)7-5-19(21(29)30)15(3)12-24/h6,8-11,13,15,19,31H,4-5,7,12H2,1-3H3,(H,29,30)(H,25,27,28)/t15-,19+,24-/m0/s1
InChIKeyNTGZJYFQFJAACD-BQMFCVJUSA-N
XLogP4.92
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(1R,2S,4S)-4-hydroxy-2-methyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
CID 67258934
(1R,2R,4S)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid
CID 67431224
(1S,2S,4R)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid
CID 67431135
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
(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
4-hydroxy-4-[5-[3-[[4-(3-methoxypropoxy)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
CID 67432211
cis-(1R,4S)-4-[5-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
CID 67249490
cis-(1S,4R)-4-hydroxy-4-[5-[3-[[4-[(1S)-1-hydroxyethyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid
CID 67430902
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
trans-(1S,4S)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
CID 53251508
4-[[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 123695480

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1ccnc(Nc2cc(C)cc(-c3cnc([C@]4(O)CC[C@@H](C(=O)O)[C@@H](C)C4)s3)c2)n1.
What is the InChIKey of (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?
The InChIKey is NTGZJYFQFJAACD-BQMFCVJUSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-4-17-6-8-25-23(27-17)28-18-10-14(2)9-16(11-18)20-13-26-22(32-20)24(31)7-5-19(21(29)30)15(3)12-24/h6,8-11,13,15,19,31H,4-5,7,12H2,1-3H3,(H,29,30)(H,25,27,28)/t15-,19+,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 452.58 g/mol, XLogP of 4.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70926506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).