6-[(6-aminopyrimidin-4-yl)amino]-8-methyl-1'-propylspiro[2H-imidazo[1,5-a]pyridine-3,7'-cycloheptene]-1,5-dione

C21H26N6O2 — CID 162740187

About 6-[(6-aminopyrimidin-4-yl)amino]-8-methyl-1'-propylspiro[2H-imidazo[1,5-a]pyridine-3,7'-cycloheptene]-1,5-dione

6-[(6-aminopyrimidin-4-yl)amino]-8-methyl-1'-propylspiro[2H-imidazo[1,5-a]pyridine-3,7'-cycloheptene]-1,5-dione (PubChem CID 162740187) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 6-[(6-aminopyrimidin-4-yl)amino]-8-methyl-1'-propylspiro[2H-imidazo[1,5-a]pyridine-3,7'-cycloheptene]-1,5-dione.

Molecular Properties

• Compound Name: 6-[(6-aminopyrimidin-4-yl)amino]-8-methyl-1'-propylspiro[2H-imidazo[1,5-a]pyridine-3,7'-cycloheptene]-1,5-dione
• PubChem CID: 162740187
• Molecular Formula: C21H26N6O2
• Molecular Weight: 394.48 g/mol
• Exact Mass: 394.21
• IUPAC Name: 6-[(6-aminopyrimidin-4-yl)amino]-8-methyl-1'-propylspiro[2H-imidazo[1,5-a]pyridine-3,7'-cycloheptene]-1,5-dione
• SMILES: CCCC1=CCCCCC12NC(=O)c1c(C)cc(Nc3cc(N)ncn3)c(=O)n12
• InChI: InChI=1S/C21H26N6O2/c1-3-7-14-8-5-4-6-9-21(14)26-19(28)18-13(2)10-15(20(29)27(18)21)25-17-11-16(22)23-12-24-17/h8,10-12H,3-7,9H2,1-2H3,(H,26,28)(H3,22,23,24,25)
• InChIKey: FWRMMYBOPWQMFN-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 114.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.48
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(6-aminopyrimidin-4-yl)amino]-8-methyl-1'-propylspiro[2H-imidazo[1,5-a]pyridine-3,7'-cycloheptene]-1,5-dione?

The IUPAC name of 6-[(6-aminopyrimidin-4-yl)amino]-8-methyl-1'-propylspiro[2H-imidazo[1,5-a]pyridine-3,7'-cycloheptene]-1,5-dione (CID 162740187) is 6-[(6-aminopyrimidin-4-yl)amino]-8-methyl-1'-propylspiro[2H-imidazo[1,5-a]pyridine-3,7'-cycloheptene]-1,5-dione.

What is the SMILES notation for 6-[(6-aminopyrimidin-4-yl)amino]-8-methyl-1'-propylspiro[2H-imidazo[1,5-a]pyridine-3,7'-cycloheptene]-1,5-dione?

The canonical SMILES for 6-[(6-aminopyrimidin-4-yl)amino]-8-methyl-1'-propylspiro[2H-imidazo[1,5-a]pyridine-3,7'-cycloheptene]-1,5-dione is CCCC1=CCCCCC12NC(=O)c1c(C)cc(Nc3cc(N)ncn3)c(=O)n12.

What is the InChIKey of 6-[(6-aminopyrimidin-4-yl)amino]-8-methyl-1'-propylspiro[2H-imidazo[1,5-a]pyridine-3,7'-cycloheptene]-1,5-dione?

The InChIKey is FWRMMYBOPWQMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-3-7-14-8-5-4-6-9-21(14)26-19(28)18-13(2)10-15(20(29)27(18)21)25-17-11-16(22)23-12-24-17/h8,10-12H,3-7,9H2,1-2H3,(H,26,28)(H3,22,23,24,25).

What are the key properties of 6-[(6-aminopyrimidin-4-yl)amino]-8-methyl-1'-propylspiro[2H-imidazo[1,5-a]pyridine-3,7'-cycloheptene]-1,5-dione?

6-[(6-aminopyrimidin-4-yl)amino]-8-methyl-1'-propylspiro[2H-imidazo[1,5-a]pyridine-3,7'-cycloheptene]-1,5-dione has a molecular weight of 394.48 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(6-aminopyrimidin-4-yl)amino]-8-methyl-1'-propylspiro[2H-imidazo[1,5-a]pyridine-3,7'-cycloheptene]-1,5-dione is sourced from PubChem (CID 162740187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).