6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-benzyl-3-iodo-5-methylpyrazolo[5,4-d]pyrimidin-4-one

C26H27IN6O — CID 155774179

About 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-benzyl-3-iodo-5-methylpyrazolo[5,4-d]pyrimidin-4-one

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-benzyl-3-iodo-5-methylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 155774179) has the molecular formula C26H27IN6O and a molecular weight of 566.45 g/mol. Its IUPAC name is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-benzyl-3-iodo-5-methylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-benzyl-3-iodo-5-methylpyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 155774179
• Molecular Formula: C26H27IN6O
• Molecular Weight: 566.45 g/mol
• Exact Mass: 566.13
• IUPAC Name: 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-benzyl-3-iodo-5-methylpyrazolo[5,4-d]pyrimidin-4-one
• SMILES: Cn1c(N2CCC3(CC2)Cc2ccccc2[C@H]3N)nc2c(c(I)nn2Cc2ccccc2)c1=O
• InChI: InChI=1S/C26H27IN6O/c1-31-24(34)20-22(27)30-33(16-17-7-3-2-4-8-17)23(20)29-25(31)32-13-11-26(12-14-32)15-18-9-5-6-10-19(18)21(26)28/h2-10,21H,11-16,28H2,1H3/t21-/m1/s1
• InChIKey: OIWBOXJSKVVIRK-OAQYLSRUSA-N
• XLogP: 3.63
• TPSA: 81.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.45
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-benzyl-3-iodo-5-methylpyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-benzyl-3-iodo-5-methylpyrazolo[5,4-d]pyrimidin-4-one (CID 155774179) is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-benzyl-3-iodo-5-methylpyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-benzyl-3-iodo-5-methylpyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-benzyl-3-iodo-5-methylpyrazolo[5,4-d]pyrimidin-4-one is Cn1c(N2CCC3(CC2)Cc2ccccc2[C@H]3N)nc2c(c(I)nn2Cc2ccccc2)c1=O.

What is the InChIKey of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-benzyl-3-iodo-5-methylpyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is OIWBOXJSKVVIRK-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H27IN6O/c1-31-24(34)20-22(27)30-33(16-17-7-3-2-4-8-17)23(20)29-25(31)32-13-11-26(12-14-32)15-18-9-5-6-10-19(18)21(26)28/h2-10,21H,11-16,28H2,1H3/t21-/m1/s1.

What are the key properties of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-benzyl-3-iodo-5-methylpyrazolo[5,4-d]pyrimidin-4-one?

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-benzyl-3-iodo-5-methylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 566.45 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-benzyl-3-iodo-5-methylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 155774179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).