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

C28H29N7O3 — CID 175817305

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

5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2-prop-2-enylisoindol-1-one (PubChem CID 175817305) has the molecular formula C28H29N7O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2-prop-2-enylisoindol-1-one.

Molecular Properties

• Compound Name: 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2-prop-2-enylisoindol-1-one
• PubChem CID: 175817305
• Molecular Formula: C28H29N7O3
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.23
• IUPAC Name: 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2-prop-2-enylisoindol-1-one
• SMILES: C=CCN1C(=O)c2ccc(Nc3ncc(-c4nc(C)no4)c(N[C@H](CO)c4ccccc4)n3)cc2C1(C)C
• InChI: InChI=1S/C28H29N7O3/c1-5-13-35-26(37)20-12-11-19(14-22(20)28(35,3)4)31-27-29-15-21(25-30-17(2)34-38-25)24(33-27)32-23(16-36)18-9-7-6-8-10-18/h5-12,14-15,23,36H,1,13,16H2,2-4H3,(H2,29,31,32,33)/t23-/m1/s1
• InChIKey: CKRXYGGOHJYYIT-HSZRJFAPSA-N
• XLogP: 4.60
• TPSA: 129.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2-prop-2-enylisoindol-1-one (CID 175817305) is 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2-prop-2-enylisoindol-1-one.

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

The canonical SMILES for 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2-prop-2-enylisoindol-1-one is C=CCN1C(=O)c2ccc(Nc3ncc(-c4nc(C)no4)c(N[C@H](CO)c4ccccc4)n3)cc2C1(C)C.

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

The InChIKey is CKRXYGGOHJYYIT-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H29N7O3/c1-5-13-35-26(37)20-12-11-19(14-22(20)28(35,3)4)31-27-29-15-21(25-30-17(2)34-38-25)24(33-27)32-23(16-36)18-9-7-6-8-10-18/h5-12,14-15,23,36H,1,13,16H2,2-4H3,(H2,29,31,32,33)/t23-/m1/s1.

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

5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2-prop-2-enylisoindol-1-one has a molecular weight of 511.59 g/mol, XLogP of 4.60, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2-prop-2-enylisoindol-1-one is sourced from PubChem (CID 175817305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).