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

C24H23N7O3 — CID 167516794

IUPAC6-[[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
SMILESCN1CCc2cc(Nc3ncc(-c4nnco4)c(N[C@H](CO)c4ccccc4)n3)ccc2C1=O
InChIInChI=1S/C24H23N7O3/c1-31-10-9-16-11-17(7-8-18(16)23(31)33)27-24-25-12-19(22-30-26-14-34-22)21(29-24)28-20(13-32)15-5-3-2-4-6-15/h2-8,11-12,14,20,32H,9-10,13H2,1H3,(H2,25,27,28,29)/t20-/m1/s1
InChIKeyLCJUMUDFVYXHSG-HXUWFJFHSA-N
MW457.49 g/mol
LogP3.04
Rot. Bonds7

About 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

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 (PubChem CID 167516794) has the molecular formula C24H23N7O3 and a molecular weight of 457.49 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]-2-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-[[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
PubChem CID167516794
Molecular FormulaC24H23N7O3
Molecular Weight457.49 g/mol
Exact Mass457.19
IUPAC Name6-[[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
SMILESCN1CCc2cc(Nc3ncc(-c4nnco4)c(N[C@H](CO)c4ccccc4)n3)ccc2C1=O
InChIInChI=1S/C24H23N7O3/c1-31-10-9-16-11-17(7-8-18(16)23(31)33)27-24-25-12-19(22-30-26-14-34-22)21(29-24)28-20(13-32)15-5-3-2-4-6-15/h2-8,11-12,14,20,32H,9-10,13H2,1H3,(H2,25,27,28,29)/t20-/m1/s1
InChIKeyLCJUMUDFVYXHSG-HXUWFJFHSA-N
XLogP3.04
TPSA129.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-2-yl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 167517427
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]-3,4-dimethylisochromen-1-one
CID 175921847
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
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
7-[[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-2-methyl-1,4-dihydroisoquinolin-3-one
CID 167516541
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
CID 167517496
7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]-2-methyl-1,4-dihydroisoquinolin-3-one
CID 167517532
5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-pyrimidin-2-ylpyrimidin-2-yl]amino]-3H-2-benzofuran-1-one
CID 155387182
6-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
CID 175589770

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]-2-methyl-3,4-dihydroisoquinolin-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]-2-methyl-3,4-dihydroisoquinolin-1-one (CID 167516794) is 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.
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]-2-methyl-3,4-dihydroisoquinolin-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]-2-methyl-3,4-dihydroisoquinolin-1-one is CN1CCc2cc(Nc3ncc(-c4nnco4)c(N[C@H](CO)c4ccccc4)n3)ccc2C1=O.
What is the InChIKey of 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?
The InChIKey is LCJUMUDFVYXHSG-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H23N7O3/c1-31-10-9-16-11-17(7-8-18(16)23(31)33)27-24-25-12-19(22-30-26-14-34-22)21(29-24)28-20(13-32)15-5-3-2-4-6-15/h2-8,11-12,14,20,32H,9-10,13H2,1H3,(H2,25,27,28,29)/t20-/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]-2-methyl-3,4-dihydroisoquinolin-1-one?
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 has a molecular weight of 457.49 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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]-2-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 167516794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).