6-[(1S)-1-amino-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

C19H21IN6OS — CID 163904581

About 6-[(1S)-1-amino-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

6-[(1S)-1-amino-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 163904581) has the molecular formula C19H21IN6OS and a molecular weight of 508.39 g/mol. Its IUPAC name is 6-[(1S)-1-amino-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(1S)-1-amino-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
• PubChem CID: 163904581
• Molecular Formula: C19H21IN6OS
• Molecular Weight: 508.39 g/mol
• Exact Mass: 508.05
• IUPAC Name: 6-[(1S)-1-amino-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
• SMILES: CSc1ccc2c(c1)[C@@H](N)C1(CCN(c3nc4n[nH]c(I)c4c(=O)[nH]3)CC1)C2
• InChI: InChI=1S/C19H21IN6OS/c1-28-11-3-2-10-9-19(14(21)12(10)8-11)4-6-26(7-5-19)18-22-16-13(17(27)23-18)15(20)24-25-16/h2-3,8,14H,4-7,9,21H2,1H3,(H2,22,23,24,25,27)/t14-/m1/s1
• InChIKey: QMVBAMVJVBCZBI-CQSZACIVSA-N
• XLogP: 2.82
• TPSA: 103.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.39
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[(1S)-1-amino-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 163904581) is 6-[(1S)-1-amino-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

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

The canonical SMILES for 6-[(1S)-1-amino-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is CSc1ccc2c(c1)[C@@H](N)C1(CCN(c3nc4n[nH]c(I)c4c(=O)[nH]3)CC1)C2.

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

The InChIKey is QMVBAMVJVBCZBI-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21IN6OS/c1-28-11-3-2-10-9-19(14(21)12(10)8-11)4-6-26(7-5-19)18-22-16-13(17(27)23-18)15(20)24-25-16/h2-3,8,14H,4-7,9,21H2,1H3,(H2,22,23,24,25,27)/t14-/m1/s1.

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

6-[(1S)-1-amino-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 508.39 g/mol, XLogP of 2.82, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S)-1-amino-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 163904581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).