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

C24H22N6O6 — CID 172712431

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

3,3-bis(hydroxymethyl)-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-benzofuran-1-one (PubChem CID 172712431) has the molecular formula C24H22N6O6 and a molecular weight of 490.48 g/mol. Its IUPAC name is 3,3-bis(hydroxymethyl)-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 3,3-bis(hydroxymethyl)-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-benzofuran-1-one
• PubChem CID: 172712431
• Molecular Formula: C24H22N6O6
• Molecular Weight: 490.48 g/mol
• Exact Mass: 490.16
• IUPAC Name: 3,3-bis(hydroxymethyl)-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-benzofuran-1-one
• SMILES: O=C1OC(CO)(CO)c2cc(Nc3ncc(-c4nnco4)c(N[C@H](CO)c4ccccc4)n3)ccc21
• InChI: InChI=1S/C24H22N6O6/c31-10-19(14-4-2-1-3-5-14)28-20-17(21-30-26-13-35-21)9-25-23(29-20)27-15-6-7-16-18(8-15)24(11-32,12-33)36-22(16)34/h1-9,13,19,31-33H,10-12H2,(H2,25,27,28,29)/t19-/m1/s1
• InChIKey: FKQKGYCXKMZZFB-LJQANCHMSA-N
• XLogP: 1.77
• TPSA: 175.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.48
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 3,3-bis(hydroxymethyl)-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-benzofuran-1-one (CID 172712431) is 3,3-bis(hydroxymethyl)-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-benzofuran-1-one.

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

The canonical SMILES for 3,3-bis(hydroxymethyl)-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-benzofuran-1-one is O=C1OC(CO)(CO)c2cc(Nc3ncc(-c4nnco4)c(N[C@H](CO)c4ccccc4)n3)ccc21.

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

The InChIKey is FKQKGYCXKMZZFB-LJQANCHMSA-N. The full InChI is InChI=1S/C24H22N6O6/c31-10-19(14-4-2-1-3-5-14)28-20-17(21-30-26-13-35-21)9-25-23(29-20)27-15-6-7-16-18(8-15)24(11-32,12-33)36-22(16)34/h1-9,13,19,31-33H,10-12H2,(H2,25,27,28,29)/t19-/m1/s1.

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

3,3-bis(hydroxymethyl)-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-benzofuran-1-one has a molecular weight of 490.48 g/mol, XLogP of 1.77, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-bis(hydroxymethyl)-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-benzofuran-1-one is sourced from PubChem (CID 172712431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).