(4R)-3-[2-[[(1S)-1-[2-[4-(difluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

C21H21F2N5O3S — CID 86269417

IUPAC(4R)-3-[2-[[(1S)-1-[2-[4-(difluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cnc(-c2ccc(C(F)F)cc2)s1
InChIInChI=1S/C21H21F2N5O3S/c1-11(16-9-25-19(32-16)14-5-3-13(4-6-14)18(22)23)26-20-24-8-7-17(27-20)28-15(12(2)29)10-31-21(28)30/h3-9,11-12,15,18,29H,10H2,1-2H3,(H,24,26,27)/t11-,12+,15+/m0/s1
InChIKeyOZBMOMJUPQEKSW-YWPYICTPSA-N
MW461.49 g/mol
LogP4.42
Rot. Bonds7

About (4R)-3-[2-[[(1S)-1-[2-[4-(difluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

(4R)-3-[2-[[(1S)-1-[2-[4-(difluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (PubChem CID 86269417) has the molecular formula C21H21F2N5O3S and a molecular weight of 461.49 g/mol. Its IUPAC name is (4R)-3-[2-[[(1S)-1-[2-[4-(difluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[2-[[(1S)-1-[2-[4-(difluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
PubChem CID86269417
Molecular FormulaC21H21F2N5O3S
Molecular Weight461.49 g/mol
Exact Mass461.13
IUPAC Name(4R)-3-[2-[[(1S)-1-[2-[4-(difluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cnc(-c2ccc(C(F)F)cc2)s1
InChIInChI=1S/C21H21F2N5O3S/c1-11(16-9-25-19(32-16)14-5-3-13(4-6-14)18(22)23)26-20-24-8-7-17(27-20)28-15(12(2)29)10-31-21(28)30/h3-9,11-12,15,18,29H,10H2,1-2H3,(H,24,26,27)/t11-,12+,15+/m0/s1
InChIKeyOZBMOMJUPQEKSW-YWPYICTPSA-N
XLogP4.42
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R)-3-[2-[[(1S)-1-[2-[4-(difluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

US8759366, 3-hydroxy-3-[5-(3-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}phenyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
CID 67431797
US10202371, Example 1
CID 73774658
US10202371, Example 7
CID 75201320
US9434719, 217 as TFA salt
CID 86269209
US9434719, 223 as TFA salt
CID 86269210
(4R)-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 86269412
US9434719, 237 as TFA salt
CID 86269415
US9434719, 376 as TFA salt
CID 86269626
(S)-4-((R)-1-aminoethyl)-3-(2-(((S)-1-(2-(4-chlorophenyl)thiazol-5-yl)ethyl)amino)pyrimidin-4-yl)oxazolidin-2-one
CID 86269827
US9434719, 389 as TFA salt
CID 86270013
US10202371, Example 11
CID 90134588
(4S)-3-[2-[1-(2-phenyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90347633

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-[[(1S)-1-[2-[4-(difluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[2-[[(1S)-1-[2-[4-(difluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (CID 86269417) is (4R)-3-[2-[[(1S)-1-[2-[4-(difluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[2-[[(1S)-1-[2-[4-(difluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[2-[[(1S)-1-[2-[4-(difluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cnc(-c2ccc(C(F)F)cc2)s1.
What is the InChIKey of (4R)-3-[2-[[(1S)-1-[2-[4-(difluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The InChIKey is OZBMOMJUPQEKSW-YWPYICTPSA-N. The full InChI is InChI=1S/C21H21F2N5O3S/c1-11(16-9-25-19(32-16)14-5-3-13(4-6-14)18(22)23)26-20-24-8-7-17(27-20)28-15(12(2)29)10-31-21(28)30/h3-9,11-12,15,18,29H,10H2,1-2H3,(H,24,26,27)/t11-,12+,15+/m0/s1.
What are the key properties of (4R)-3-[2-[[(1S)-1-[2-[4-(difluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
(4R)-3-[2-[[(1S)-1-[2-[4-(difluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one has a molecular weight of 461.49 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-[[(1S)-1-[2-[4-(difluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 86269417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).