1-(2-hydroxyethyl)-8-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one

C28H31N7O2 — CID 134607408

About 1-(2-hydroxyethyl)-8-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one

1-(2-hydroxyethyl)-8-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one (PubChem CID 134607408) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-8-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 1-(2-hydroxyethyl)-8-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one
• PubChem CID: 134607408
• Molecular Formula: C28H31N7O2
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.25
• IUPAC Name: 1-(2-hydroxyethyl)-8-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one
• SMILES: Cn1cc(-c2cccc(-c3ncc(-c4cnn(C5CCC6(CCC(=O)N6CCO)CC5)c4)cn3)c2)cn1
• InChI: InChI=1S/C28H31N7O2/c1-33-18-23(16-31-33)20-3-2-4-21(13-20)27-29-14-22(15-30-27)24-17-32-35(19-24)25-5-8-28(9-6-25)10-7-26(37)34(28)11-12-36/h2-4,13-19,25,36H,5-12H2,1H3
• InChIKey: KLOVUCCVQDQBGT-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 101.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-8-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one?

The IUPAC name of 1-(2-hydroxyethyl)-8-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one (CID 134607408) is 1-(2-hydroxyethyl)-8-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one.

What is the SMILES notation for 1-(2-hydroxyethyl)-8-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one?

The canonical SMILES for 1-(2-hydroxyethyl)-8-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C5CCC6(CCC(=O)N6CCO)CC5)c4)cn3)c2)cn1.

What is the InChIKey of 1-(2-hydroxyethyl)-8-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one?

The InChIKey is KLOVUCCVQDQBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-33-18-23(16-31-33)20-3-2-4-21(13-20)27-29-14-22(15-30-27)24-17-32-35(19-24)25-5-8-28(9-6-25)10-7-26(37)34(28)11-12-36/h2-4,13-19,25,36H,5-12H2,1H3.

What are the key properties of 1-(2-hydroxyethyl)-8-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one?

1-(2-hydroxyethyl)-8-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one has a molecular weight of 497.60 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-hydroxyethyl)-8-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 134607408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).