3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidine-1-carbaldehyde

C28H43N5O6 — CID 143793158

About 3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidine-1-carbaldehyde

3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidine-1-carbaldehyde (PubChem CID 143793158) has the molecular formula C28H43N5O6 and a molecular weight of 545.68 g/mol. Its IUPAC name is 3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidine-1-carbaldehyde
• PubChem CID: 143793158
• Molecular Formula: C28H43N5O6
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.32
• IUPAC Name: 3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidine-1-carbaldehyde
• SMILES: COCCCNc1nc(C(C)(C)C)ncc1C(=O)CC1CC(C(=O)N2CCC3(CC2)OCCO3)CN(C=O)C1
• InChI: InChI=1S/C28H43N5O6/c1-27(2,3)26-30-16-22(24(31-26)29-8-5-11-37-4)23(35)15-20-14-21(18-32(17-20)19-34)25(36)33-9-6-28(7-10-33)38-12-13-39-28/h16,19-21H,5-15,17-18H2,1-4H3,(H,29,30,31)
• InChIKey: XDFBJRAJLZDPCK-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 123.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidine-1-carbaldehyde?

The IUPAC name of 3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidine-1-carbaldehyde (CID 143793158) is 3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidine-1-carbaldehyde.

What is the SMILES notation for 3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidine-1-carbaldehyde?

The canonical SMILES for 3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidine-1-carbaldehyde is COCCCNc1nc(C(C)(C)C)ncc1C(=O)CC1CC(C(=O)N2CCC3(CC2)OCCO3)CN(C=O)C1.

What is the InChIKey of 3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidine-1-carbaldehyde?

The InChIKey is XDFBJRAJLZDPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N5O6/c1-27(2,3)26-30-16-22(24(31-26)29-8-5-11-37-4)23(35)15-20-14-21(18-32(17-20)19-34)25(36)33-9-6-28(7-10-33)38-12-13-39-28/h16,19-21H,5-15,17-18H2,1-4H3,(H,29,30,31).

What are the key properties of 3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidine-1-carbaldehyde?

3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidine-1-carbaldehyde has a molecular weight of 545.68 g/mol, XLogP of 2.26, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidine-1-carbaldehyde is sourced from PubChem (CID 143793158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).