[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-piperazin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane

C₅₅H₇₆N₁₂O₈ — CID 144708021

About [4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-piperazin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane

[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-piperazin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane (PubChem CID 144708021) has the molecular formula C₅₅H₇₆N₁₂O₈ and a molecular weight of 1033.29 g/mol. Its IUPAC name is [4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-piperazin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane.

Molecular Properties

• Compound Name: [4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-piperazin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane
• PubChem CID: 144708021
• Molecular Formula: C₅₅H₇₆N₁₂O₈
• Molecular Weight: 1033.29 g/mol
• Exact Mass: 1032.59
• IUPAC Name: [4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-piperazin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane
• SMILES: CC.CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCN(C(=O)C4CCOCC4)CC3)n2)c1.CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCNCC3)n2)c1
• InChI: InChI=1S/C30H40N6O5.C23H30N6O3.C2H6/c1-19-27(26-20(2)34-41-21(26)3)32-28(23-6-5-7-25(16-23)40-18-24(37)17-31-4)33-29(19)35-10-12-36(13-11-35)30(38)22-8-14-39-15-9-22;1-15-22(16(2)32-28-15)20-12-21(29-9-7-25-8-10-29)27-23(26-20)17-5-4-6-19(11-17)31-14-18(30)13-24-3;1-2/h5-7,16,22,24,31,37H,8-15,17-18H2,1-4H3;4-6,11-12,18,24-25,30H,7-10,13-14H2,1-3H3;1-2H3
• InChIKey: KWWZJNPPFOKAPB-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 234.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.29
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of [4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-piperazin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane?

The IUPAC name of [4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-piperazin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane (CID 144708021) is [4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-piperazin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane.

What is the SMILES notation for [4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-piperazin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane?

The canonical SMILES for [4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-piperazin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane is CC.CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCN(C(=O)C4CCOCC4)CC3)n2)c1.CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCNCC3)n2)c1.

What is the InChIKey of [4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-piperazin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane?

The InChIKey is KWWZJNPPFOKAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O5.C23H30N6O3.C2H6/c1-19-27(26-20(2)34-41-21(26)3)32-28(23-6-5-7-25(16-23)40-18-24(37)17-31-4)33-29(19)35-10-12-36(13-11-35)30(38)22-8-14-39-15-9-22;1-15-22(16(2)32-28-15)20-12-21(29-9-7-25-8-10-29)27-23(26-20)17-5-4-6-19(11-17)31-14-18(30)13-24-3;1-2/h5-7,16,22,24,31,37H,8-15,17-18H2,1-4H3;4-6,11-12,18,24-25,30H,7-10,13-14H2,1-3H3;1-2H3.

What are the key properties of [4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-piperazin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane?

[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-piperazin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane has a molecular weight of 1033.29 g/mol, XLogP of 5.57, 17 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-piperazin-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane is sourced from PubChem (CID 144708021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144708021 — identifiers, structure, computed properties (public domain)

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