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

C25H22F3N7O3 — CID 167517532

About 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

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 (PubChem CID 167517532) has the molecular formula C25H22F3N7O3 and a molecular weight of 525.49 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167517532
• Molecular Formula: C25H22F3N7O3
• Molecular Weight: 525.49 g/mol
• Exact Mass: 525.17
• IUPAC Name: 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
• SMILES: CN1Cc2cc(Nc3ncc(-c4nc(C(F)(F)F)no4)c(N[C@H](CO)c4ccccc4)n3)ccc2CC1=O
• InChI: InChI=1S/C25H22F3N7O3/c1-35-12-16-9-17(8-7-15(16)10-20(35)37)30-24-29-11-18(22-33-23(34-38-22)25(26,27)28)21(32-24)31-19(13-36)14-5-3-2-4-6-14/h2-9,11,19,36H,10,12-13H2,1H3,(H2,29,30,31,32)/t19-/m1/s1
• InChIKey: CEIYETXWWOSCBX-LJQANCHMSA-N
• XLogP: 3.95
• TPSA: 129.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.49
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN1Cc2cc(Nc3ncc(-c4nc(C(F)(F)F)no4)c(N[C@H](CO)c4ccccc4)n3)ccc2CC1=O.

What is the InChIKey of 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?

The InChIKey is CEIYETXWWOSCBX-LJQANCHMSA-N. The full InChI is InChI=1S/C25H22F3N7O3/c1-35-12-16-9-17(8-7-15(16)10-20(35)37)30-24-29-11-18(22-33-23(34-38-22)25(26,27)28)21(32-24)31-19(13-36)14-5-3-2-4-6-14/h2-9,11,19,36H,10,12-13H2,1H3,(H2,29,30,31,32)/t19-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 525.49 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 167517532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).