2-ethyl-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethylisoindol-1-one

C26H27N7O3 — CID 172793691

IUPAC2-ethyl-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethylisoindol-1-one
SMILESCCN1C(=O)c2ccc(Nc3ncc(-c4ncno4)c(N[C@H](CO)c4ccccc4)n3)cc2C1(C)C
InChIInChI=1S/C26H27N7O3/c1-4-33-24(35)18-11-10-17(12-20(18)26(33,2)3)30-25-27-13-19(23-28-15-29-36-23)22(32-25)31-21(14-34)16-8-6-5-7-9-16/h5-13,15,21,34H,4,14H2,1-3H3,(H2,27,30,31,32)/t21-/m1/s1
InChIKeyPXKQESRYELIDLG-OAQYLSRUSA-N
MW485.55 g/mol
LogP4.13
Rot. Bonds8

About 2-ethyl-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethylisoindol-1-one

2-ethyl-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethylisoindol-1-one (PubChem CID 172793691) has the molecular formula C26H27N7O3 and a molecular weight of 485.55 g/mol. Its IUPAC name is 2-ethyl-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethylisoindol-1-one.

Molecular Properties

Compound Name2-ethyl-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethylisoindol-1-one
PubChem CID172793691
Molecular FormulaC26H27N7O3
Molecular Weight485.55 g/mol
Exact Mass485.22
IUPAC Name2-ethyl-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethylisoindol-1-one
SMILESCCN1C(=O)c2ccc(Nc3ncc(-c4ncno4)c(N[C@H](CO)c4ccccc4)n3)cc2C1(C)C
InChIInChI=1S/C26H27N7O3/c1-4-33-24(35)18-11-10-17(12-20(18)26(33,2)3)30-25-27-13-19(23-28-15-29-36-23)22(32-25)31-21(14-34)16-8-6-5-7-9-16/h5-13,15,21,34H,4,14H2,1-3H3,(H2,27,30,31,32)/t21-/m1/s1
InChIKeyPXKQESRYELIDLG-OAQYLSRUSA-N
XLogP4.13
TPSA129.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-ethyl-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethylisoindol-1-one with MolForge

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Related Compounds

5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2-prop-2-enylisoindol-1-one
CID 175817305
5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2,3,3-trimethylisoindol-1-one
CID 172859788
5-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-propylisoindol-1-one
CID 172832885
2-ethyl-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-3,3-dimethylisoindol-1-one
CID 172750612
5-[[5-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
CID 142587225
3,3-bis(hydroxymethyl)-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-benzofuran-1-one
CID 172712431
5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
CID 142587290
5-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
CID 142587264
8-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-9b-methyl-3-methylidenepyrrolo[2,1-a]isoindol-5-one
CID 175921741
7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2,4-dihydroisoquinolin-1-one
CID 167517103
5-[[5-[3-(5-hydroxy-2-methylpentan-2-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
CID 142587214
2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-N-ethyl-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide
CID 155387159

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethylisoindol-1-one?
The IUPAC name of 2-ethyl-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethylisoindol-1-one (CID 172793691) is 2-ethyl-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethylisoindol-1-one.
What is the SMILES notation for 2-ethyl-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethylisoindol-1-one?
The canonical SMILES for 2-ethyl-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethylisoindol-1-one is CCN1C(=O)c2ccc(Nc3ncc(-c4ncno4)c(N[C@H](CO)c4ccccc4)n3)cc2C1(C)C.
What is the InChIKey of 2-ethyl-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethylisoindol-1-one?
The InChIKey is PXKQESRYELIDLG-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H27N7O3/c1-4-33-24(35)18-11-10-17(12-20(18)26(33,2)3)30-25-27-13-19(23-28-15-29-36-23)22(32-25)31-21(14-34)16-8-6-5-7-9-16/h5-13,15,21,34H,4,14H2,1-3H3,(H2,27,30,31,32)/t21-/m1/s1.
What are the key properties of 2-ethyl-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethylisoindol-1-one?
2-ethyl-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethylisoindol-1-one has a molecular weight of 485.55 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethylisoindol-1-one is sourced from PubChem (CID 172793691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).