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

C30H25FN6O4 — CID 142587264

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

5-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one (PubChem CID 142587264) has the molecular formula C30H25FN6O4 and a molecular weight of 552.57 g/mol. Its IUPAC name is 5-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 5-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
• PubChem CID: 142587264
• Molecular Formula: C30H25FN6O4
• Molecular Weight: 552.57 g/mol
• Exact Mass: 552.19
• IUPAC Name: 5-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
• SMILES: CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nc(-c5ccc(F)cc5)no4)c(N[C@H](CO)c4ccccc4)n3)cc21
• InChI: InChI=1S/C30H25FN6O4/c1-30(2)23-14-20(12-13-21(23)28(39)40-30)33-29-32-15-22(26(36-29)34-24(16-38)17-6-4-3-5-7-17)27-35-25(37-41-27)18-8-10-19(31)11-9-18/h3-15,24,38H,16H2,1-2H3,(H2,32,33,34,36)/t24-/m1/s1
• InChIKey: KBDKZFILRCQRGO-XMMPIXPASA-N
• XLogP: 5.63
• TPSA: 135.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.57
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 5-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one (CID 142587264) is 5-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one.

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

The canonical SMILES for 5-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one is CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nc(-c5ccc(F)cc5)no4)c(N[C@H](CO)c4ccccc4)n3)cc21.

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

The InChIKey is KBDKZFILRCQRGO-XMMPIXPASA-N. The full InChI is InChI=1S/C30H25FN6O4/c1-30(2)23-14-20(12-13-21(23)28(39)40-30)33-29-32-15-22(26(36-29)34-24(16-38)17-6-4-3-5-7-17)27-35-25(37-41-27)18-8-10-19(31)11-9-18/h3-15,24,38H,16H2,1-2H3,(H2,32,33,34,36)/t24-/m1/s1.

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

5-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one has a molecular weight of 552.57 g/mol, XLogP of 5.63, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one is sourced from PubChem (CID 142587264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).