3-[5-[7-[[4-(2-amino-7H-purin-6-yl)-2-methoxy-6-(methylamino)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C34H38N10O4 — CID 170544027

About 3-[5-[7-[[4-(2-amino-7H-purin-6-yl)-2-methoxy-6-(methylamino)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[7-[[4-(2-amino-7H-purin-6-yl)-2-methoxy-6-(methylamino)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170544027) has the molecular formula C34H38N10O4 and a molecular weight of 650.74 g/mol. Its IUPAC name is 3-[5-[7-[[4-(2-amino-7H-purin-6-yl)-2-methoxy-6-(methylamino)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[7-[[4-(2-amino-7H-purin-6-yl)-2-methoxy-6-(methylamino)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170544027
• Molecular Formula: C34H38N10O4
• Molecular Weight: 650.74 g/mol
• Exact Mass: 650.31
• IUPAC Name: 3-[5-[7-[[4-(2-amino-7H-purin-6-yl)-2-methoxy-6-(methylamino)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CNc1cc(-c2nc(N)nc3nc[nH]c23)cc(OC)c1CN1CCC2(CC1)CN(c1ccc3c(c1)C(=O)N(C1CCC(=O)NC1=O)C3)C2
• InChI: InChI=1S/C34H38N10O4/c1-36-24-11-20(28-29-30(38-18-37-29)41-33(35)40-28)12-26(48-2)23(24)15-42-9-7-34(8-10-42)16-43(17-34)21-4-3-19-14-44(32(47)22(19)13-21)25-5-6-27(45)39-31(25)46/h3-4,11-13,18,25,36H,5-10,14-17H2,1-2H3,(H,39,45,46)(H3,35,37,38,40,41)
• InChIKey: CSBLLOFQQMIKSD-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 174.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.74
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[7-[[4-(2-amino-7H-purin-6-yl)-2-methoxy-6-(methylamino)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[7-[[4-(2-amino-7H-purin-6-yl)-2-methoxy-6-(methylamino)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170544027) is 3-[5-[7-[[4-(2-amino-7H-purin-6-yl)-2-methoxy-6-(methylamino)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[7-[[4-(2-amino-7H-purin-6-yl)-2-methoxy-6-(methylamino)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[7-[[4-(2-amino-7H-purin-6-yl)-2-methoxy-6-(methylamino)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CNc1cc(-c2nc(N)nc3nc[nH]c23)cc(OC)c1CN1CCC2(CC1)CN(c1ccc3c(c1)C(=O)N(C1CCC(=O)NC1=O)C3)C2.

What is the InChIKey of 3-[5-[7-[[4-(2-amino-7H-purin-6-yl)-2-methoxy-6-(methylamino)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is CSBLLOFQQMIKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N10O4/c1-36-24-11-20(28-29-30(38-18-37-29)41-33(35)40-28)12-26(48-2)23(24)15-42-9-7-34(8-10-42)16-43(17-34)21-4-3-19-14-44(32(47)22(19)13-21)25-5-6-27(45)39-31(25)46/h3-4,11-13,18,25,36H,5-10,14-17H2,1-2H3,(H,39,45,46)(H3,35,37,38,40,41).

What are the key properties of 3-[5-[7-[[4-(2-amino-7H-purin-6-yl)-2-methoxy-6-(methylamino)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-[7-[[4-(2-amino-7H-purin-6-yl)-2-methoxy-6-(methylamino)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 650.74 g/mol, XLogP of 2.52, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[7-[[4-(2-amino-7H-purin-6-yl)-2-methoxy-6-(methylamino)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170544027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).