(2S,3S)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butane-1,3-diol

C20H22F3N5O2S — CID 67432848

IUPAC(2S,3S)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butane-1,3-diol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CN[C@@H](CO)[C@H](C)O)s2)c1
InChIInChI=1S/C20H22F3N5O2S/c1-11-5-13(16-8-26-18(31-16)9-25-15(10-29)12(2)30)7-14(6-11)27-19-24-4-3-17(28-19)20(21,22)23/h3-8,12,15,25,29-30H,9-10H2,1-2H3,(H,24,27,28)/t12-,15-/m0/s1
InChIKeyRMCKEGWTNBGPBW-WFASDCNBSA-N
MW453.49 g/mol
LogP3.50
Rot. Bonds8

About (2S,3S)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butane-1,3-diol

(2S,3S)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butane-1,3-diol (PubChem CID 67432848) has the molecular formula C20H22F3N5O2S and a molecular weight of 453.49 g/mol. Its IUPAC name is (2S,3S)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butane-1,3-diol.

Molecular Properties

Compound Name(2S,3S)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butane-1,3-diol
PubChem CID67432848
Molecular FormulaC20H22F3N5O2S
Molecular Weight453.49 g/mol
Exact Mass453.14
IUPAC Name(2S,3S)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butane-1,3-diol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CN[C@@H](CO)[C@H](C)O)s2)c1
InChIInChI=1S/C20H22F3N5O2S/c1-11-5-13(16-8-26-18(31-16)9-25-15(10-29)12(2)30)7-14(6-11)27-19-24-4-3-17(28-19)20(21,22)23/h3-8,12,15,25,29-30H,9-10H2,1-2H3,(H,24,27,28)/t12-,15-/m0/s1
InChIKeyRMCKEGWTNBGPBW-WFASDCNBSA-N
XLogP3.50
TPSA103.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3S)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butane-1,3-diol with MolForge

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Related Compounds

2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butan-1-ol
CID 67432225
1,1-difluoro-3-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propan-2-ol
CID 67257310
N-[3-[2-(aminomethyl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 67433789
2-[2-hydroxyethyl-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]amino]ethanol
CID 67432944
2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propane-1-sulfonamide
CID 123207682
2-[methyl-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]amino]ethanol
CID 70926396
4-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]oxolan-3-ol
CID 67429894
(2S)-2-[3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propanoylamino]propanoic acid
CID 141308852
[2-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]cyclohexyl]methanol
CID 67431996
5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxylic acid
CID 58456297
N-[3-[2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 67260670
2-methyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]butane-2,3-diol
CID 67432172

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butane-1,3-diol?
The IUPAC name of (2S,3S)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butane-1,3-diol (CID 67432848) is (2S,3S)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butane-1,3-diol.
What is the SMILES notation for (2S,3S)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butane-1,3-diol?
The canonical SMILES for (2S,3S)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butane-1,3-diol is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CN[C@@H](CO)[C@H](C)O)s2)c1.
What is the InChIKey of (2S,3S)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butane-1,3-diol?
The InChIKey is RMCKEGWTNBGPBW-WFASDCNBSA-N. The full InChI is InChI=1S/C20H22F3N5O2S/c1-11-5-13(16-8-26-18(31-16)9-25-15(10-29)12(2)30)7-14(6-11)27-19-24-4-3-17(28-19)20(21,22)23/h3-8,12,15,25,29-30H,9-10H2,1-2H3,(H,24,27,28)/t12-,15-/m0/s1.
What are the key properties of (2S,3S)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butane-1,3-diol?
(2S,3S)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butane-1,3-diol has a molecular weight of 453.49 g/mol, XLogP of 3.50, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butane-1,3-diol is sourced from PubChem (CID 67432848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).