N-[3-(4-ethynyl-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[7-(4-hydroxypiperidin-1-yl)-2-azaspiro[3.5]nonan-2-yl]pyrimidine-5-carboxamide

C36H49N5O3 — CID 176984277

About N-[3-(4-ethynyl-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[7-(4-hydroxypiperidin-1-yl)-2-azaspiro[3.5]nonan-2-yl]pyrimidine-5-carboxamide

N-[3-(4-ethynyl-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[7-(4-hydroxypiperidin-1-yl)-2-azaspiro[3.5]nonan-2-yl]pyrimidine-5-carboxamide (PubChem CID 176984277) has the molecular formula C36H49N5O3 and a molecular weight of 599.82 g/mol. Its IUPAC name is N-[3-(4-ethynyl-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[7-(4-hydroxypiperidin-1-yl)-2-azaspiro[3.5]nonan-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-ethynyl-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[7-(4-hydroxypiperidin-1-yl)-2-azaspiro[3.5]nonan-2-yl]pyrimidine-5-carboxamide
• PubChem CID: 176984277
• Molecular Formula: C36H49N5O3
• Molecular Weight: 599.82 g/mol
• Exact Mass: 599.38
• IUPAC Name: N-[3-(4-ethynyl-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[7-(4-hydroxypiperidin-1-yl)-2-azaspiro[3.5]nonan-2-yl]pyrimidine-5-carboxamide
• SMILES: C#Cc1ccc(OC2C(C)(C)C(NC(=O)c3cnc(N4CC5(CCC(N6CCC(O)CC6)CC5)C4)nc3)C2(C)C)c(C)c1C
• InChI: InChI=1S/C36H49N5O3/c1-8-25-9-10-29(24(3)23(25)2)44-32-34(4,5)31(35(32,6)7)39-30(43)26-19-37-33(38-20-26)41-21-36(22-41)15-11-27(12-16-36)40-17-13-28(42)14-18-40/h1,9-10,19-20,27-28,31-32,42H,11-18,21-22H2,2-7H3,(H,39,43)
• InChIKey: FWJYHSDFWZEJCQ-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.82
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethynyl-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[7-(4-hydroxypiperidin-1-yl)-2-azaspiro[3.5]nonan-2-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-[3-(4-ethynyl-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[7-(4-hydroxypiperidin-1-yl)-2-azaspiro[3.5]nonan-2-yl]pyrimidine-5-carboxamide (CID 176984277) is N-[3-(4-ethynyl-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[7-(4-hydroxypiperidin-1-yl)-2-azaspiro[3.5]nonan-2-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-(4-ethynyl-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[7-(4-hydroxypiperidin-1-yl)-2-azaspiro[3.5]nonan-2-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[3-(4-ethynyl-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[7-(4-hydroxypiperidin-1-yl)-2-azaspiro[3.5]nonan-2-yl]pyrimidine-5-carboxamide is C#Cc1ccc(OC2C(C)(C)C(NC(=O)c3cnc(N4CC5(CCC(N6CCC(O)CC6)CC5)C4)nc3)C2(C)C)c(C)c1C.

What is the InChIKey of N-[3-(4-ethynyl-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[7-(4-hydroxypiperidin-1-yl)-2-azaspiro[3.5]nonan-2-yl]pyrimidine-5-carboxamide?

The InChIKey is FWJYHSDFWZEJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N5O3/c1-8-25-9-10-29(24(3)23(25)2)44-32-34(4,5)31(35(32,6)7)39-30(43)26-19-37-33(38-20-26)41-21-36(22-41)15-11-27(12-16-36)40-17-13-28(42)14-18-40/h1,9-10,19-20,27-28,31-32,42H,11-18,21-22H2,2-7H3,(H,39,43).

What are the key properties of N-[3-(4-ethynyl-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[7-(4-hydroxypiperidin-1-yl)-2-azaspiro[3.5]nonan-2-yl]pyrimidine-5-carboxamide?

N-[3-(4-ethynyl-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[7-(4-hydroxypiperidin-1-yl)-2-azaspiro[3.5]nonan-2-yl]pyrimidine-5-carboxamide has a molecular weight of 599.82 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-ethynyl-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[7-(4-hydroxypiperidin-1-yl)-2-azaspiro[3.5]nonan-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 176984277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).