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

C24H23N7O3 — CID 172831269

IUPAC5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3-methyl-2,3-dihydroisoindol-1-one
SMILESCc1nnc(-c2cnc(Nc3ccc4c(c3)C(C)NC4=O)nc2N[C@H](CO)c2ccccc2)o1
InChIInChI=1S/C24H23N7O3/c1-13-18-10-16(8-9-17(18)22(33)26-13)27-24-25-11-19(23-31-30-14(2)34-23)21(29-24)28-20(12-32)15-6-4-3-5-7-15/h3-11,13,20,32H,12H2,1-2H3,(H,26,33)(H2,25,27,28,29)/t13?,20-/m1/s1
InChIKeyVNTOXYMBINYEGQ-LCNBYPMKSA-N
MW457.49 g/mol
LogP3.53
Rot. Bonds7

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

5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3-methyl-2,3-dihydroisoindol-1-one (PubChem CID 172831269) has the molecular formula C24H23N7O3 and a molecular weight of 457.49 g/mol. Its IUPAC name is 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3-methyl-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3-methyl-2,3-dihydroisoindol-1-one
PubChem CID172831269
Molecular FormulaC24H23N7O3
Molecular Weight457.49 g/mol
Exact Mass457.19
IUPAC Name5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3-methyl-2,3-dihydroisoindol-1-one
SMILESCc1nnc(-c2cnc(Nc3ccc4c(c3)C(C)NC4=O)nc2N[C@H](CO)c2ccccc2)o1
InChIInChI=1S/C24H23N7O3/c1-13-18-10-16(8-9-17(18)22(33)26-13)27-24-25-11-19(23-31-30-14(2)34-23)21(29-24)28-20(12-32)15-6-4-3-5-7-15/h3-11,13,20,32H,12H2,1-2H3,(H,26,33)(H2,25,27,28,29)/t13?,20-/m1/s1
InChIKeyVNTOXYMBINYEGQ-LCNBYPMKSA-N
XLogP3.53
TPSA138.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(3-methyl-1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidine-5-carboxylic acid
CID 172721133
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-1-propan-2-yl-2H-indazol-3-one
CID 172832172
2-chloro-4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-N-methylbenzamide
CID 167517131
(2S)-2-[[2-[(1-ethoxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol
CID 172695824
5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-[5-(thian-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
CID 175055089
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
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2,2-dimethyl-1-benzofuran-3-one
CID 172796846
5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one
CID 175561298
(2S)-2-[[2-(3-methyl-4-methylsulfonylanilino)-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol
CID 167517261
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3-oxazol-2-yl)pyrimidin-2-yl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 167517068
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2,2-dimethyl-1-benzothiophen-3-one
CID 172858767
(2S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(3-chloro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]-2-phenylethanol
CID 167516717

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3-methyl-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3-methyl-2,3-dihydroisoindol-1-one (CID 172831269) is 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3-methyl-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3-methyl-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3-methyl-2,3-dihydroisoindol-1-one is Cc1nnc(-c2cnc(Nc3ccc4c(c3)C(C)NC4=O)nc2N[C@H](CO)c2ccccc2)o1.
What is the InChIKey of 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3-methyl-2,3-dihydroisoindol-1-one?
The InChIKey is VNTOXYMBINYEGQ-LCNBYPMKSA-N. The full InChI is InChI=1S/C24H23N7O3/c1-13-18-10-16(8-9-17(18)22(33)26-13)27-24-25-11-19(23-31-30-14(2)34-23)21(29-24)28-20(12-32)15-6-4-3-5-7-15/h3-11,13,20,32H,12H2,1-2H3,(H,26,33)(H2,25,27,28,29)/t13?,20-/m1/s1.
What are the key properties of 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3-methyl-2,3-dihydroisoindol-1-one?
5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3-methyl-2,3-dihydroisoindol-1-one has a molecular weight of 457.49 g/mol, XLogP of 3.53, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3-methyl-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 172831269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).