1-[7-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone

C27H34N6O4 — CID 118881065

About 1-[7-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone

1-[7-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone (PubChem CID 118881065) has the molecular formula C27H34N6O4 and a molecular weight of 506.61 g/mol. Its IUPAC name is 1-[7-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[7-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone
• PubChem CID: 118881065
• Molecular Formula: C27H34N6O4
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.26
• IUPAC Name: 1-[7-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone
• SMILES: CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(C(C)=O)C4(CC4)C3)n2)c1
• InChI: InChI=1S/C27H34N6O4/c1-17-25(18(2)37-31-17)23-13-24(32-10-11-33(19(3)34)27(16-32)8-9-27)30-26(29-23)20-6-5-7-22(12-20)36-15-21(35)14-28-4/h5-7,12-13,21,28,35H,8-11,14-16H2,1-4H3
• InChIKey: GCRMOJWAHBOOOV-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 116.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[7-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone?

The IUPAC name of 1-[7-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone (CID 118881065) is 1-[7-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone.

What is the SMILES notation for 1-[7-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone?

The canonical SMILES for 1-[7-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(C(C)=O)C4(CC4)C3)n2)c1.

What is the InChIKey of 1-[7-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone?

The InChIKey is GCRMOJWAHBOOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O4/c1-17-25(18(2)37-31-17)23-13-24(32-10-11-33(19(3)34)27(16-32)8-9-27)30-26(29-23)20-6-5-7-22(12-20)36-15-21(35)14-28-4/h5-7,12-13,21,28,35H,8-11,14-16H2,1-4H3.

What are the key properties of 1-[7-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone?

1-[7-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone has a molecular weight of 506.61 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone is sourced from PubChem (CID 118881065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).