2-[4-[3-[[9-[(4,6-dimethylpyrimidin-2-yl)amino]-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde

C32H40FN7O2 — CID 167205802

About 2-[4-[3-[[9-[(4,6-dimethylpyrimidin-2-yl)amino]-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde

2-[4-[3-[[9-[(4,6-dimethylpyrimidin-2-yl)amino]-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde (PubChem CID 167205802) has the molecular formula C32H40FN7O2 and a molecular weight of 573.72 g/mol. Its IUPAC name is 2-[4-[3-[[9-[(4,6-dimethylpyrimidin-2-yl)amino]-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde.

Molecular Properties

• Compound Name: 2-[4-[3-[[9-[(4,6-dimethylpyrimidin-2-yl)amino]-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde
• PubChem CID: 167205802
• Molecular Formula: C32H40FN7O2
• Molecular Weight: 573.72 g/mol
• Exact Mass: 573.32
• IUPAC Name: 2-[4-[3-[[9-[(4,6-dimethylpyrimidin-2-yl)amino]-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde
• SMILES: Cc1cc(C)nc(NC2CCC3(CC2)CCN(CC2CCN(c4ncncc4Oc4ccc(F)cc4C=O)C2)CC3)n1
• InChI: InChI=1S/C32H40FN7O2/c1-22-15-23(2)37-31(36-22)38-27-5-8-32(9-6-27)10-13-39(14-11-32)18-24-7-12-40(19-24)30-29(17-34-21-35-30)42-28-4-3-26(33)16-25(28)20-41/h3-4,15-17,20-21,24,27H,5-14,18-19H2,1-2H3,(H,36,37,38)
• InChIKey: IOPJZHXTJRTMLO-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 96.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.72
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[9-[(4,6-dimethylpyrimidin-2-yl)amino]-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde?

The IUPAC name of 2-[4-[3-[[9-[(4,6-dimethylpyrimidin-2-yl)amino]-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde (CID 167205802) is 2-[4-[3-[[9-[(4,6-dimethylpyrimidin-2-yl)amino]-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde.

What is the SMILES notation for 2-[4-[3-[[9-[(4,6-dimethylpyrimidin-2-yl)amino]-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde?

The canonical SMILES for 2-[4-[3-[[9-[(4,6-dimethylpyrimidin-2-yl)amino]-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde is Cc1cc(C)nc(NC2CCC3(CC2)CCN(CC2CCN(c4ncncc4Oc4ccc(F)cc4C=O)C2)CC3)n1.

What is the InChIKey of 2-[4-[3-[[9-[(4,6-dimethylpyrimidin-2-yl)amino]-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde?

The InChIKey is IOPJZHXTJRTMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN7O2/c1-22-15-23(2)37-31(36-22)38-27-5-8-32(9-6-27)10-13-39(14-11-32)18-24-7-12-40(19-24)30-29(17-34-21-35-30)42-28-4-3-26(33)16-25(28)20-41/h3-4,15-17,20-21,24,27H,5-14,18-19H2,1-2H3,(H,36,37,38).

What are the key properties of 2-[4-[3-[[9-[(4,6-dimethylpyrimidin-2-yl)amino]-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde?

2-[4-[3-[[9-[(4,6-dimethylpyrimidin-2-yl)amino]-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde has a molecular weight of 573.72 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[[9-[(4,6-dimethylpyrimidin-2-yl)amino]-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde is sourced from PubChem (CID 167205802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).