9-(4,6-dimethylpyrimidin-2-yl)-4-[[1-methyl-4-(3-morpholin-4-ylphenyl)pyrazol-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one

C29H38N8O2 — CID 67979871

About 9-(4,6-dimethylpyrimidin-2-yl)-4-[[1-methyl-4-(3-morpholin-4-ylphenyl)pyrazol-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one

9-(4,6-dimethylpyrimidin-2-yl)-4-[[1-methyl-4-(3-morpholin-4-ylphenyl)pyrazol-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 67979871) has the molecular formula C29H38N8O2 and a molecular weight of 530.68 g/mol. Its IUPAC name is 9-(4,6-dimethylpyrimidin-2-yl)-4-[[1-methyl-4-(3-morpholin-4-ylphenyl)pyrazol-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

• Compound Name: 9-(4,6-dimethylpyrimidin-2-yl)-4-[[1-methyl-4-(3-morpholin-4-ylphenyl)pyrazol-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• PubChem CID: 67979871
• Molecular Formula: C29H38N8O2
• Molecular Weight: 530.68 g/mol
• Exact Mass: 530.31
• IUPAC Name: 9-(4,6-dimethylpyrimidin-2-yl)-4-[[1-methyl-4-(3-morpholin-4-ylphenyl)pyrazol-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• SMILES: Cc1cc(C)nc(N2CCC3(CC2)NCCN(Cc2nn(C)cc2-c2cccc(N4CCOCC4)c2)C3=O)n1
• InChI: InChI=1S/C29H38N8O2/c1-21-17-22(2)32-28(31-21)36-10-7-29(8-11-36)27(38)37(12-9-30-29)20-26-25(19-34(3)33-26)23-5-4-6-24(18-23)35-13-15-39-16-14-35/h4-6,17-19,30H,7-16,20H2,1-3H3
• InChIKey: RQSKNLAVOGWYKF-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 91.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.68
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 9-(4,6-dimethylpyrimidin-2-yl)-4-[[1-methyl-4-(3-morpholin-4-ylphenyl)pyrazol-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one?

The IUPAC name of 9-(4,6-dimethylpyrimidin-2-yl)-4-[[1-methyl-4-(3-morpholin-4-ylphenyl)pyrazol-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one (CID 67979871) is 9-(4,6-dimethylpyrimidin-2-yl)-4-[[1-methyl-4-(3-morpholin-4-ylphenyl)pyrazol-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one.

What is the SMILES notation for 9-(4,6-dimethylpyrimidin-2-yl)-4-[[1-methyl-4-(3-morpholin-4-ylphenyl)pyrazol-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one?

The canonical SMILES for 9-(4,6-dimethylpyrimidin-2-yl)-4-[[1-methyl-4-(3-morpholin-4-ylphenyl)pyrazol-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one is Cc1cc(C)nc(N2CCC3(CC2)NCCN(Cc2nn(C)cc2-c2cccc(N4CCOCC4)c2)C3=O)n1.

What is the InChIKey of 9-(4,6-dimethylpyrimidin-2-yl)-4-[[1-methyl-4-(3-morpholin-4-ylphenyl)pyrazol-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one?

The InChIKey is RQSKNLAVOGWYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O2/c1-21-17-22(2)32-28(31-21)36-10-7-29(8-11-36)27(38)37(12-9-30-29)20-26-25(19-34(3)33-26)23-5-4-6-24(18-23)35-13-15-39-16-14-35/h4-6,17-19,30H,7-16,20H2,1-3H3.

What are the key properties of 9-(4,6-dimethylpyrimidin-2-yl)-4-[[1-methyl-4-(3-morpholin-4-ylphenyl)pyrazol-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one?

9-(4,6-dimethylpyrimidin-2-yl)-4-[[1-methyl-4-(3-morpholin-4-ylphenyl)pyrazol-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 530.68 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4,6-dimethylpyrimidin-2-yl)-4-[[1-methyl-4-(3-morpholin-4-ylphenyl)pyrazol-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 67979871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).