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

C23H29IN6O2S2 — CID 168807570

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

(R)-N-[(1S)-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide (PubChem CID 168807570) has the molecular formula C23H29IN6O2S2 and a molecular weight of 612.56 g/mol. Its IUPAC name is (R)-N-[(1S)-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (R)-N-[(1S)-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
• PubChem CID: 168807570
• Molecular Formula: C23H29IN6O2S2
• Molecular Weight: 612.56 g/mol
• Exact Mass: 612.08
• IUPAC Name: (R)-N-[(1S)-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
• SMILES: CSc1ccc2c(c1)[C@@H](N[S@](=O)C(C)(C)C)C1(CCN(c3nc4n[nH]c(I)c4c(=O)[nH]3)CC1)C2
• InChI: InChI=1S/C23H29IN6O2S2/c1-22(2,3)34(32)29-17-15-11-14(33-4)6-5-13(15)12-23(17)7-9-30(10-8-23)21-25-19-16(20(31)26-21)18(24)27-28-19/h5-6,11,17,29H,7-10,12H2,1-4H3,(H2,25,26,27,28,31)/t17-,34-/m1/s1
• InChIKey: KTPHOCXIZDNDFB-UYCLUKJHSA-N
• XLogP: 3.91
• TPSA: 106.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.56
LogP ≤ 5	3.91
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 (R)-N-[(1S)-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?

The IUPAC name of (R)-N-[(1S)-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide (CID 168807570) is (R)-N-[(1S)-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide.

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

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

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

The InChIKey is KTPHOCXIZDNDFB-UYCLUKJHSA-N. The full InChI is InChI=1S/C23H29IN6O2S2/c1-22(2,3)34(32)29-17-15-11-14(33-4)6-5-13(15)12-23(17)7-9-30(10-8-23)21-25-19-16(20(31)26-21)18(24)27-28-19/h5-6,11,17,29H,7-10,12H2,1-4H3,(H2,25,26,27,28,31)/t17-,34-/m1/s1.

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

(R)-N-[(1S)-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 612.56 g/mol, XLogP of 3.91, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-N-[(1S)-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 168807570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).