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

C26H27N7O3 — CID 167517103

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

7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2,4-dihydroisoquinolin-1-one (PubChem CID 167517103) has the molecular formula C26H27N7O3 and a molecular weight of 485.55 g/mol. Its IUPAC name is 7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2,4-dihydroisoquinolin-1-one
• PubChem CID: 167517103
• Molecular Formula: C26H27N7O3
• Molecular Weight: 485.55 g/mol
• Exact Mass: 485.22
• IUPAC Name: 7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2,4-dihydroisoquinolin-1-one
• SMILES: Cc1noc(-c2cnc(Nc3ccc4c(c3)C(=O)NC(C)(C)C4)nc2N[C@H](CO)c2ccccc2)n1
• InChI: InChI=1S/C26H27N7O3/c1-15-28-24(36-33-15)20-13-27-25(31-22(20)30-21(14-34)16-7-5-4-6-8-16)29-18-10-9-17-12-26(2,3)32-23(35)19(17)11-18/h4-11,13,21,34H,12,14H2,1-3H3,(H,32,35)(H2,27,29,30,31)/t21-/m1/s1
• InChIKey: PODNOSGBODEDAR-OAQYLSRUSA-N
• XLogP: 3.79
• TPSA: 138.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.55
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2,4-dihydroisoquinolin-1-one (CID 167517103) is 7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2,4-dihydroisoquinolin-1-one.

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

The canonical SMILES for 7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2,4-dihydroisoquinolin-1-one is Cc1noc(-c2cnc(Nc3ccc4c(c3)C(=O)NC(C)(C)C4)nc2N[C@H](CO)c2ccccc2)n1.

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

The InChIKey is PODNOSGBODEDAR-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H27N7O3/c1-15-28-24(36-33-15)20-13-27-25(31-22(20)30-21(14-34)16-7-5-4-6-8-16)29-18-10-9-17-12-26(2,3)32-23(35)19(17)11-18/h4-11,13,21,34H,12,14H2,1-3H3,(H,32,35)(H2,27,29,30,31)/t21-/m1/s1.

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

7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2,4-dihydroisoquinolin-1-one has a molecular weight of 485.55 g/mol, XLogP of 3.79, 7 rotatable bonds, 4 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-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 167517103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).