7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]amino]-2-methyl-1,4-dihydroisoquinolin-3-one

C25H25N7O3 — CID 167517486

About 7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]amino]-2-methyl-1,4-dihydroisoquinolin-3-one

7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]amino]-2-methyl-1,4-dihydroisoquinolin-3-one (PubChem CID 167517486) has the molecular formula C25H25N7O3 and a molecular weight of 471.52 g/mol. Its IUPAC name is 7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,2,4-oxadiazol-3-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-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]amino]-2-methyl-1,4-dihydroisoquinolin-3-one
• PubChem CID: 167517486
• Molecular Formula: C25H25N7O3
• Molecular Weight: 471.52 g/mol
• Exact Mass: 471.20
• IUPAC Name: 7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]amino]-2-methyl-1,4-dihydroisoquinolin-3-one
• SMILES: Cc1nc(-c2cnc(Nc3ccc4c(c3)CN(C)C(=O)C4)nc2N[C@H](CO)c2ccccc2)no1
• InChI: InChI=1S/C25H25N7O3/c1-15-27-24(31-35-15)20-12-26-25(30-23(20)29-21(14-33)16-6-4-3-5-7-16)28-19-9-8-17-11-22(34)32(2)13-18(17)10-19/h3-10,12,21,33H,11,13-14H2,1-2H3,(H2,26,28,29,30)/t21-/m1/s1
• InChIKey: QDGFMZIZLIFCCM-OAQYLSRUSA-N
• XLogP: 3.24
• TPSA: 129.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.52
LogP ≤ 5	3.24
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-(5-methyl-1,2,4-oxadiazol-3-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-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]amino]-2-methyl-1,4-dihydroisoquinolin-3-one (CID 167517486) is 7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,2,4-oxadiazol-3-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-(5-methyl-1,2,4-oxadiazol-3-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-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]amino]-2-methyl-1,4-dihydroisoquinolin-3-one is Cc1nc(-c2cnc(Nc3ccc4c(c3)CN(C)C(=O)C4)nc2N[C@H](CO)c2ccccc2)no1.

What is the InChIKey of 7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]amino]-2-methyl-1,4-dihydroisoquinolin-3-one?

The InChIKey is QDGFMZIZLIFCCM-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H25N7O3/c1-15-27-24(31-35-15)20-12-26-25(30-23(20)29-21(14-33)16-6-4-3-5-7-16)28-19-9-8-17-11-22(34)32(2)13-18(17)10-19/h3-10,12,21,33H,11,13-14H2,1-2H3,(H2,26,28,29,30)/t21-/m1/s1.

What are the key properties of 7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]amino]-2-methyl-1,4-dihydroisoquinolin-3-one?

7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]amino]-2-methyl-1,4-dihydroisoquinolin-3-one has a molecular weight of 471.52 g/mol, XLogP of 3.24, 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-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]amino]-2-methyl-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 167517486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).