A1BWM

C₂₉H₃₀N₆O₅ — CID 142587303

About A1BWM

A1BWM (PubChem CID 142587303) has the molecular formula C₂₉H₃₀N₆O₅ and a molecular weight of 542.60 g/mol. Its IUPAC name is 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one.

Molecular Properties

• Compound Name: A1BWM
• PubChem CID: 142587303
• Molecular Formula: C₂₉H₃₀N₆O₅
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.23
• IUPAC Name: 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
• SMILES: CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nc(C5CCOCC5)no4)c(N[C@H](CO)c4ccccc4)n3)cc21
• InChI: InChI=1S/C29H30N6O5/c1-29(2)22-14-19(8-9-20(22)27(37)39-29)31-28-30-15-21(26-33-24(35-40-26)18-10-12-38-13-11-18)25(34-28)32-23(16-36)17-6-4-3-5-7-17/h3-9,14-15,18,23,36H,10-13,16H2,1-2H3,(H2,30,31,32,34)/t23-/m1/s1
• InChIKey: CJEDRQLHKUFXRG-HSZRJFAPSA-N
• XLogP: 4.72
• TPSA: 144.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of A1BWM?

The IUPAC name of A1BWM (CID 142587303) is 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one.

What is the SMILES notation for A1BWM?

The canonical SMILES for A1BWM is CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nc(C5CCOCC5)no4)c(N[C@H](CO)c4ccccc4)n3)cc21.

What is the InChIKey of A1BWM?

The InChIKey is CJEDRQLHKUFXRG-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H30N6O5/c1-29(2)22-14-19(8-9-20(22)27(37)39-29)31-28-30-15-21(26-33-24(35-40-26)18-10-12-38-13-11-18)25(34-28)32-23(16-36)17-6-4-3-5-7-17/h3-9,14-15,18,23,36H,10-13,16H2,1-2H3,(H2,30,31,32,34)/t23-/m1/s1.

What are the key properties of A1BWM?

A1BWM has a molecular weight of 542.60 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for A1BWM is sourced from PubChem (CID 142587303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142587303 — identifiers, structure, computed properties (public domain)

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