2-(4-tert-butylphenyl)-2-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]acetaldehyde

C25H31N5O — CID 87091530

About 2-(4-tert-butylphenyl)-2-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]acetaldehyde

2-(4-tert-butylphenyl)-2-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]acetaldehyde (PubChem CID 87091530) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-2-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenyl)-2-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]acetaldehyde
• PubChem CID: 87091530
• Molecular Formula: C25H31N5O
• Molecular Weight: 417.56 g/mol
• Exact Mass: 417.25
• IUPAC Name: 2-(4-tert-butylphenyl)-2-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]acetaldehyde
• SMILES: CC(C)(C)c1ccc(C(C=O)N2CCN(c3ncnc4[nH]ccc34)CC3(CC3)C2)cc1
• InChI: InChI=1S/C25H31N5O/c1-24(2,3)19-6-4-18(5-7-19)21(14-31)29-12-13-30(16-25(15-29)9-10-25)23-20-8-11-26-22(20)27-17-28-23/h4-8,11,14,17,21H,9-10,12-13,15-16H2,1-3H3,(H,26,27,28)
• InChIKey: ZMEXDAKPAJGWDN-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.56
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-2-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]acetaldehyde?

The IUPAC name of 2-(4-tert-butylphenyl)-2-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]acetaldehyde (CID 87091530) is 2-(4-tert-butylphenyl)-2-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]acetaldehyde.

What is the SMILES notation for 2-(4-tert-butylphenyl)-2-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]acetaldehyde?

The canonical SMILES for 2-(4-tert-butylphenyl)-2-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]acetaldehyde is CC(C)(C)c1ccc(C(C=O)N2CCN(c3ncnc4[nH]ccc34)CC3(CC3)C2)cc1.

What is the InChIKey of 2-(4-tert-butylphenyl)-2-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]acetaldehyde?

The InChIKey is ZMEXDAKPAJGWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O/c1-24(2,3)19-6-4-18(5-7-19)21(14-31)29-12-13-30(16-25(15-29)9-10-25)23-20-8-11-26-22(20)27-17-28-23/h4-8,11,14,17,21H,9-10,12-13,15-16H2,1-3H3,(H,26,27,28).

What are the key properties of 2-(4-tert-butylphenyl)-2-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]acetaldehyde?

2-(4-tert-butylphenyl)-2-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]acetaldehyde has a molecular weight of 417.56 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenyl)-2-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]acetaldehyde is sourced from PubChem (CID 87091530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).