1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-[(5R)-1-(2-methylpropyl)-5-(2-phenylmorpholine-4-carbonyl)-7-azaspiro[2.5]octan-2-yl]ethanone

C36H53N5O4 — CID 143793184

About 1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-[(5R)-1-(2-methylpropyl)-5-(2-phenylmorpholine-4-carbonyl)-7-azaspiro[2.5]octan-2-yl]ethanone

1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-[(5R)-1-(2-methylpropyl)-5-(2-phenylmorpholine-4-carbonyl)-7-azaspiro[2.5]octan-2-yl]ethanone (PubChem CID 143793184) has the molecular formula C36H53N5O4 and a molecular weight of 619.85 g/mol. Its IUPAC name is 1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-[(5R)-1-(2-methylpropyl)-5-(2-phenylmorpholine-4-carbonyl)-7-azaspiro[2.5]octan-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-[(5R)-1-(2-methylpropyl)-5-(2-phenylmorpholine-4-carbonyl)-7-azaspiro[2.5]octan-2-yl]ethanone
• PubChem CID: 143793184
• Molecular Formula: C36H53N5O4
• Molecular Weight: 619.85 g/mol
• Exact Mass: 619.41
• IUPAC Name: 1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-[(5R)-1-(2-methylpropyl)-5-(2-phenylmorpholine-4-carbonyl)-7-azaspiro[2.5]octan-2-yl]ethanone
• SMILES: COCCCNc1nc(C(C)(C)C)ncc1C(=O)CC1C(CC(C)C)C12CNC[C@H](C(=O)N1CCOC(c3ccccc3)C1)C2
• InChI: InChI=1S/C36H53N5O4/c1-24(2)17-28-29(18-30(42)27-21-39-34(35(3,4)5)40-32(27)38-13-10-15-44-6)36(28)19-26(20-37-23-36)33(43)41-14-16-45-31(22-41)25-11-8-7-9-12-25/h7-9,11-12,21,24,26,28-29,31,37H,10,13-20,22-23H2,1-6H3,(H,38,39,40)/t26-,28?,29?,31?,36?/m1/s1
• InChIKey: XVURPMVOJJQVNK-PFILAANOSA-N
• XLogP: 5.28
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.85
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-[(5R)-1-(2-methylpropyl)-5-(2-phenylmorpholine-4-carbonyl)-7-azaspiro[2.5]octan-2-yl]ethanone?

The IUPAC name of 1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-[(5R)-1-(2-methylpropyl)-5-(2-phenylmorpholine-4-carbonyl)-7-azaspiro[2.5]octan-2-yl]ethanone (CID 143793184) is 1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-[(5R)-1-(2-methylpropyl)-5-(2-phenylmorpholine-4-carbonyl)-7-azaspiro[2.5]octan-2-yl]ethanone.

What is the SMILES notation for 1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-[(5R)-1-(2-methylpropyl)-5-(2-phenylmorpholine-4-carbonyl)-7-azaspiro[2.5]octan-2-yl]ethanone?

The canonical SMILES for 1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-[(5R)-1-(2-methylpropyl)-5-(2-phenylmorpholine-4-carbonyl)-7-azaspiro[2.5]octan-2-yl]ethanone is COCCCNc1nc(C(C)(C)C)ncc1C(=O)CC1C(CC(C)C)C12CNC[C@H](C(=O)N1CCOC(c3ccccc3)C1)C2.

What is the InChIKey of 1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-[(5R)-1-(2-methylpropyl)-5-(2-phenylmorpholine-4-carbonyl)-7-azaspiro[2.5]octan-2-yl]ethanone?

The InChIKey is XVURPMVOJJQVNK-PFILAANOSA-N. The full InChI is InChI=1S/C36H53N5O4/c1-24(2)17-28-29(18-30(42)27-21-39-34(35(3,4)5)40-32(27)38-13-10-15-44-6)36(28)19-26(20-37-23-36)33(43)41-14-16-45-31(22-41)25-11-8-7-9-12-25/h7-9,11-12,21,24,26,28-29,31,37H,10,13-20,22-23H2,1-6H3,(H,38,39,40)/t26-,28?,29?,31?,36?/m1/s1.

What are the key properties of 1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-[(5R)-1-(2-methylpropyl)-5-(2-phenylmorpholine-4-carbonyl)-7-azaspiro[2.5]octan-2-yl]ethanone?

1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-[(5R)-1-(2-methylpropyl)-5-(2-phenylmorpholine-4-carbonyl)-7-azaspiro[2.5]octan-2-yl]ethanone has a molecular weight of 619.85 g/mol, XLogP of 5.28, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-[(5R)-1-(2-methylpropyl)-5-(2-phenylmorpholine-4-carbonyl)-7-azaspiro[2.5]octan-2-yl]ethanone is sourced from PubChem (CID 143793184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).