acetaldehyde;N-methyl-N-[[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-1-spiro[3.3]heptan-2-ylmethanamine

C25H41N5O — CID 163401569

About acetaldehyde;N-methyl-N-[[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-1-spiro[3.3]heptan-2-ylmethanamine

acetaldehyde;N-methyl-N-[[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-1-spiro[3.3]heptan-2-ylmethanamine (PubChem CID 163401569) has the molecular formula C25H41N5O and a molecular weight of 427.64 g/mol. Its IUPAC name is acetaldehyde;N-methyl-N-[[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-1-spiro[3.3]heptan-2-ylmethanamine.

Molecular Properties

• Compound Name: acetaldehyde;N-methyl-N-[[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-1-spiro[3.3]heptan-2-ylmethanamine
• PubChem CID: 163401569
• Molecular Formula: C25H41N5O
• Molecular Weight: 427.64 g/mol
• Exact Mass: 427.33
• IUPAC Name: acetaldehyde;N-methyl-N-[[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-1-spiro[3.3]heptan-2-ylmethanamine
• SMILES: CC(C)N1CC2CCC(C1)N2c1ncc(CN(C)CC2CC3(CCC3)C2)cn1.CC=O
• InChI: InChI=1S/C23H37N5.C2H4O/c1-17(2)27-15-20-5-6-21(16-27)28(20)22-24-11-19(12-25-22)14-26(3)13-18-9-23(10-18)7-4-8-23;1-2-3/h11-12,17-18,20-21H,4-10,13-16H2,1-3H3;2H,1H3
• InChIKey: JKGCIGYKVHCSND-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 52.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.64
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;N-methyl-N-[[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-1-spiro[3.3]heptan-2-ylmethanamine?

The IUPAC name of acetaldehyde;N-methyl-N-[[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-1-spiro[3.3]heptan-2-ylmethanamine (CID 163401569) is acetaldehyde;N-methyl-N-[[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-1-spiro[3.3]heptan-2-ylmethanamine.

What is the SMILES notation for acetaldehyde;N-methyl-N-[[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-1-spiro[3.3]heptan-2-ylmethanamine?

The canonical SMILES for acetaldehyde;N-methyl-N-[[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-1-spiro[3.3]heptan-2-ylmethanamine is CC(C)N1CC2CCC(C1)N2c1ncc(CN(C)CC2CC3(CCC3)C2)cn1.CC=O.

What is the InChIKey of acetaldehyde;N-methyl-N-[[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-1-spiro[3.3]heptan-2-ylmethanamine?

The InChIKey is JKGCIGYKVHCSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5.C2H4O/c1-17(2)27-15-20-5-6-21(16-27)28(20)22-24-11-19(12-25-22)14-26(3)13-18-9-23(10-18)7-4-8-23;1-2-3/h11-12,17-18,20-21H,4-10,13-16H2,1-3H3;2H,1H3.

What are the key properties of acetaldehyde;N-methyl-N-[[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-1-spiro[3.3]heptan-2-ylmethanamine?

acetaldehyde;N-methyl-N-[[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-1-spiro[3.3]heptan-2-ylmethanamine has a molecular weight of 427.64 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;N-methyl-N-[[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-1-spiro[3.3]heptan-2-ylmethanamine is sourced from PubChem (CID 163401569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).