(R)-N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide

C27H35IN6O2S — CID 155774229

About (R)-N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide

(R)-N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide (PubChem CID 155774229) has the molecular formula C27H35IN6O2S and a molecular weight of 634.59 g/mol. Its IUPAC name is (R)-N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-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-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
• PubChem CID: 155774229
• Molecular Formula: C27H35IN6O2S
• Molecular Weight: 634.59 g/mol
• Exact Mass: 634.16
• IUPAC Name: (R)-N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
• SMILES: CC(C)(C)[S@@](=O)N[C@@H]1c2ccccc2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2
• InChI: InChI=1S/C27H35IN6O2S/c1-26(2,3)37(35)32-23-19-9-5-4-8-18(19)16-27(23)11-13-33(14-12-27)20-17-29-22-24(28)31-34(25(22)30-20)21-10-6-7-15-36-21/h4-5,8-9,17,21,23,32H,6-7,10-16H2,1-3H3/t21?,23-,37-/m1/s1
• InChIKey: NYLCQJZDOYSNGY-AWOFTGBDSA-N
• XLogP: 5.07
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.59
LogP ≤ 5	5.07
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 (R)-N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-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-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide (CID 155774229) is (R)-N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-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-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-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-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@@H]1c2ccccc2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2.

What is the InChIKey of (R)-N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?

The InChIKey is NYLCQJZDOYSNGY-AWOFTGBDSA-N. The full InChI is InChI=1S/C27H35IN6O2S/c1-26(2,3)37(35)32-23-19-9-5-4-8-18(19)16-27(23)11-13-33(14-12-27)20-17-29-22-24(28)31-34(25(22)30-20)21-10-6-7-15-36-21/h4-5,8-9,17,21,23,32H,6-7,10-16H2,1-3H3/t21?,23-,37-/m1/s1.

What are the key properties of (R)-N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?

(R)-N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 634.59 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 155774229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).