6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,4-dimethylisochromen-1-one

C25H22N6O4 — CID 175921847

IUPAC6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,4-dimethylisochromen-1-one
SMILESCc1oc(=O)c2ccc(Nc3ncc(-c4nnco4)c(N[C@H](CO)c4ccccc4)n3)cc2c1C
InChIInChI=1S/C25H22N6O4/c1-14-15(2)35-24(33)18-9-8-17(10-19(14)18)28-25-26-11-20(23-31-27-13-34-23)22(30-25)29-21(12-32)16-6-4-3-5-7-16/h3-11,13,21,32H,12H2,1-2H3,(H2,26,28,29,30)/t21-/m1/s1
InChIKeyBGYLKPINTMYAKC-OAQYLSRUSA-N
MW470.49 g/mol
LogP4.14
Rot. Bonds7

About 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,4-dimethylisochromen-1-one

6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,4-dimethylisochromen-1-one (PubChem CID 175921847) has the molecular formula C25H22N6O4 and a molecular weight of 470.49 g/mol. Its IUPAC name is 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,4-dimethylisochromen-1-one.

Molecular Properties

Compound Name6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,4-dimethylisochromen-1-one
PubChem CID175921847
Molecular FormulaC25H22N6O4
Molecular Weight470.49 g/mol
Exact Mass470.17
IUPAC Name6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,4-dimethylisochromen-1-one
SMILESCc1oc(=O)c2ccc(Nc3ncc(-c4nnco4)c(N[C@H](CO)c4ccccc4)n3)cc2c1C
InChIInChI=1S/C25H22N6O4/c1-14-15(2)35-24(33)18-9-8-17(10-19(14)18)28-25-26-11-20(23-31-27-13-34-23)22(30-25)29-21(12-32)16-6-4-3-5-7-16/h3-11,13,21,32H,12H2,1-2H3,(H2,26,28,29,30)/t21-/m1/s1
InChIKeyBGYLKPINTMYAKC-OAQYLSRUSA-N
XLogP4.14
TPSA139.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,4-dimethylisochromen-1-one with MolForge

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Related Compounds

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
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
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 167516794
(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
2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one
CID 172841191
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-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-7,7-dimethyl-8H-pyrano[4,3-b]pyridin-5-one
CID 172749148
tert-butyl N-[(2S)-2-[[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethyl]carbamate
CID 172760330
6-fluoro-7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-methyl-1,4-dihydro-[1,2,4]triazino[1,2-a]indazole-3,10-dione
CID 175921829
(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
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
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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,4-dimethylisochromen-1-one?
The IUPAC name of 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,4-dimethylisochromen-1-one (CID 175921847) is 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,4-dimethylisochromen-1-one.
What is the SMILES notation for 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,4-dimethylisochromen-1-one?
The canonical SMILES for 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,4-dimethylisochromen-1-one is Cc1oc(=O)c2ccc(Nc3ncc(-c4nnco4)c(N[C@H](CO)c4ccccc4)n3)cc2c1C.
What is the InChIKey of 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,4-dimethylisochromen-1-one?
The InChIKey is BGYLKPINTMYAKC-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H22N6O4/c1-14-15(2)35-24(33)18-9-8-17(10-19(14)18)28-25-26-11-20(23-31-27-13-34-23)22(30-25)29-21(12-32)16-6-4-3-5-7-16/h3-11,13,21,32H,12H2,1-2H3,(H2,26,28,29,30)/t21-/m1/s1.
What are the key properties of 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,4-dimethylisochromen-1-one?
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,4-dimethylisochromen-1-one has a molecular weight of 470.49 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,4-dimethylisochromen-1-one is sourced from PubChem (CID 175921847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).