(4S,5S)-5-benzyl-1-[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-4-hydroxypyrrolidin-2-one

C26H24ClN5O3 — CID 155550739

IUPAC(4S,5S)-5-benzyl-1-[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-4-hydroxypyrrolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)C[C@H](O)[C@@H]2Cc2ccccc2)n1)c1cc(-c2ccc(Cl)cc2)on1
InChIInChI=1S/C26H24ClN5O3/c1-16(20-14-23(35-31-20)18-7-9-19(27)10-8-18)29-26-28-12-11-24(30-26)32-21(22(33)15-25(32)34)13-17-5-3-2-4-6-17/h2-12,14,16,21-22,33H,13,15H2,1H3,(H,28,29,30)/t16-,21-,22-/m0/s1
InChIKeyZWVGTUYNIDVSHJ-SSKFGXFMSA-N
MW489.96 g/mol
LogP4.67
Rot. Bonds7

About (4S,5S)-5-benzyl-1-[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-4-hydroxypyrrolidin-2-one

(4S,5S)-5-benzyl-1-[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-4-hydroxypyrrolidin-2-one (PubChem CID 155550739) has the molecular formula C26H24ClN5O3 and a molecular weight of 489.96 g/mol. Its IUPAC name is (4S,5S)-5-benzyl-1-[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-4-hydroxypyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-5-benzyl-1-[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-4-hydroxypyrrolidin-2-one
PubChem CID155550739
Molecular FormulaC26H24ClN5O3
Molecular Weight489.96 g/mol
Exact Mass489.16
IUPAC Name(4S,5S)-5-benzyl-1-[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-4-hydroxypyrrolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)C[C@H](O)[C@@H]2Cc2ccccc2)n1)c1cc(-c2ccc(Cl)cc2)on1
InChIInChI=1S/C26H24ClN5O3/c1-16(20-14-23(35-31-20)18-7-9-19(27)10-8-18)29-26-28-12-11-24(30-26)32-21(22(33)15-25(32)34)13-17-5-3-2-4-6-17/h2-12,14,16,21-22,33H,13,15H2,1H3,(H,28,29,30)/t16-,21-,22-/m0/s1
InChIKeyZWVGTUYNIDVSHJ-SSKFGXFMSA-N
XLogP4.67
TPSA104.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S,5S)-5-benzyl-1-[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-4-hydroxypyrrolidin-2-one with MolForge

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Related Compounds

4-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-cyclopentyl-6-methylpyrimidin-2-amine
CID 16682189
4-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-(2-methoxyethyl)-6-methylpyrimidin-2-amine
CID 16745456
1-[(3R)-3-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone
CID 145982173
[(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-4-yl)methanone
CID 162654819
[(3R)-3-[[4-[3-(3-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-4-yl)methanone
CID 162662264
[(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-3-yl)methanone
CID 162667445
(4R)-3-[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 86268804
US9434719, 236 as TFA salt
CID 86269414
US9434719, 390 as TFA salt
CID 86270014
(4R)-3-[2-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 90414634
(4R)-3-[2-[1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 90415804
(4R)-3-[2-[1-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]ethylamino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 90451925

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-benzyl-1-[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-4-hydroxypyrrolidin-2-one?
The IUPAC name of (4S,5S)-5-benzyl-1-[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-4-hydroxypyrrolidin-2-one (CID 155550739) is (4S,5S)-5-benzyl-1-[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-4-hydroxypyrrolidin-2-one.
What is the SMILES notation for (4S,5S)-5-benzyl-1-[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-4-hydroxypyrrolidin-2-one?
The canonical SMILES for (4S,5S)-5-benzyl-1-[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-4-hydroxypyrrolidin-2-one is C[C@H](Nc1nccc(N2C(=O)C[C@H](O)[C@@H]2Cc2ccccc2)n1)c1cc(-c2ccc(Cl)cc2)on1.
What is the InChIKey of (4S,5S)-5-benzyl-1-[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-4-hydroxypyrrolidin-2-one?
The InChIKey is ZWVGTUYNIDVSHJ-SSKFGXFMSA-N. The full InChI is InChI=1S/C26H24ClN5O3/c1-16(20-14-23(35-31-20)18-7-9-19(27)10-8-18)29-26-28-12-11-24(30-26)32-21(22(33)15-25(32)34)13-17-5-3-2-4-6-17/h2-12,14,16,21-22,33H,13,15H2,1H3,(H,28,29,30)/t16-,21-,22-/m0/s1.
What are the key properties of (4S,5S)-5-benzyl-1-[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-4-hydroxypyrrolidin-2-one?
(4S,5S)-5-benzyl-1-[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-4-hydroxypyrrolidin-2-one has a molecular weight of 489.96 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-benzyl-1-[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-4-hydroxypyrrolidin-2-one is sourced from PubChem (CID 155550739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).