(R)-N-[(1S)-1'-(3-iodo-5-methyl-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide

C23H29IN6O2S — CID 168807560

About (R)-N-[(1S)-1'-(3-iodo-5-methyl-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide

(R)-N-[(1S)-1'-(3-iodo-5-methyl-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide (PubChem CID 168807560) has the molecular formula C23H29IN6O2S and a molecular weight of 580.50 g/mol. Its IUPAC name is (R)-N-[(1S)-1'-(3-iodo-5-methyl-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (R)-N-[(1S)-1'-(3-iodo-5-methyl-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
• PubChem CID: 168807560
• Molecular Formula: C23H29IN6O2S
• Molecular Weight: 580.50 g/mol
• Exact Mass: 580.11
• IUPAC Name: (R)-N-[(1S)-1'-(3-iodo-5-methyl-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
• SMILES: Cn1c(N2CCC3(CC2)Cc2ccccc2[C@H]3N[S@](=O)C(C)(C)C)nc2n[nH]c(I)c2c1=O
• InChI: InChI=1S/C23H29IN6O2S/c1-22(2,3)33(32)28-17-15-8-6-5-7-14(15)13-23(17)9-11-30(12-10-23)21-25-19-16(18(24)26-27-19)20(31)29(21)4/h5-8,17,28H,9-13H2,1-4H3,(H,26,27)/t17-,33-/m1/s1
• InChIKey: CYOSVKUIMIGBJW-UAIZEJDJSA-N
• XLogP: 3.20
• TPSA: 95.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.50
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
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 (R)-N-[(1S)-1'-(3-iodo-5-methyl-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?

The IUPAC name of (R)-N-[(1S)-1'-(3-iodo-5-methyl-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide (CID 168807560) is (R)-N-[(1S)-1'-(3-iodo-5-methyl-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (R)-N-[(1S)-1'-(3-iodo-5-methyl-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (R)-N-[(1S)-1'-(3-iodo-5-methyl-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide is Cn1c(N2CCC3(CC2)Cc2ccccc2[C@H]3N[S@](=O)C(C)(C)C)nc2n[nH]c(I)c2c1=O.

What is the InChIKey of (R)-N-[(1S)-1'-(3-iodo-5-methyl-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?

The InChIKey is CYOSVKUIMIGBJW-UAIZEJDJSA-N. The full InChI is InChI=1S/C23H29IN6O2S/c1-22(2,3)33(32)28-17-15-8-6-5-7-14(15)13-23(17)9-11-30(12-10-23)21-25-19-16(18(24)26-27-19)20(31)29(21)4/h5-8,17,28H,9-13H2,1-4H3,(H,26,27)/t17-,33-/m1/s1.

What are the key properties of (R)-N-[(1S)-1'-(3-iodo-5-methyl-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?

(R)-N-[(1S)-1'-(3-iodo-5-methyl-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 580.50 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-N-[(1S)-1'-(3-iodo-5-methyl-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 168807560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).