2-[2-[[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]-2,7-diazaspiro[4.4]nonan-7-yl]ethanol

C27H40N8O2 — CID 156812764

About 2-[2-[[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]-2,7-diazaspiro[4.4]nonan-7-yl]ethanol

2-[2-[[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]-2,7-diazaspiro[4.4]nonan-7-yl]ethanol (PubChem CID 156812764) has the molecular formula C27H40N8O2 and a molecular weight of 508.67 g/mol. Its IUPAC name is 2-[2-[[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]-2,7-diazaspiro[4.4]nonan-7-yl]ethanol.

Molecular Properties

• Compound Name: 2-[2-[[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]-2,7-diazaspiro[4.4]nonan-7-yl]ethanol
• PubChem CID: 156812764
• Molecular Formula: C27H40N8O2
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.33
• IUPAC Name: 2-[2-[[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]-2,7-diazaspiro[4.4]nonan-7-yl]ethanol
• SMILES: CCCCNc1nc(N)nc2cnn(Cc3ccc(CN4CCC5(CCN(CCO)C5)C4)cc3OC)c12
• InChI: InChI=1S/C27H40N8O2/c1-3-4-9-29-25-24-22(31-26(28)32-25)15-30-35(24)17-21-6-5-20(14-23(21)37-2)16-34-11-8-27(19-34)7-10-33(18-27)12-13-36/h5-6,14-15,36H,3-4,7-13,16-19H2,1-2H3,(H3,28,29,31,32)
• InChIKey: HZRZJHVBXNIYFL-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 117.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]-2,7-diazaspiro[4.4]nonan-7-yl]ethanol?

The IUPAC name of 2-[2-[[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]-2,7-diazaspiro[4.4]nonan-7-yl]ethanol (CID 156812764) is 2-[2-[[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]-2,7-diazaspiro[4.4]nonan-7-yl]ethanol.

What is the SMILES notation for 2-[2-[[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]-2,7-diazaspiro[4.4]nonan-7-yl]ethanol?

The canonical SMILES for 2-[2-[[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]-2,7-diazaspiro[4.4]nonan-7-yl]ethanol is CCCCNc1nc(N)nc2cnn(Cc3ccc(CN4CCC5(CCN(CCO)C5)C4)cc3OC)c12.

What is the InChIKey of 2-[2-[[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]-2,7-diazaspiro[4.4]nonan-7-yl]ethanol?

The InChIKey is HZRZJHVBXNIYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N8O2/c1-3-4-9-29-25-24-22(31-26(28)32-25)15-30-35(24)17-21-6-5-20(14-23(21)37-2)16-34-11-8-27(19-34)7-10-33(18-27)12-13-36/h5-6,14-15,36H,3-4,7-13,16-19H2,1-2H3,(H3,28,29,31,32).

What are the key properties of 2-[2-[[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]-2,7-diazaspiro[4.4]nonan-7-yl]ethanol?

2-[2-[[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]-2,7-diazaspiro[4.4]nonan-7-yl]ethanol has a molecular weight of 508.67 g/mol, XLogP of 2.57, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]-2,7-diazaspiro[4.4]nonan-7-yl]ethanol is sourced from PubChem (CID 156812764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).