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

C33H38N6O2S — CID 168807564

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

N-[(1S)-1'-[3-(3,3-dimethylinden-1-yl)-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide (PubChem CID 168807564) has the molecular formula C33H38N6O2S and a molecular weight of 582.77 g/mol. Its IUPAC name is N-[(1S)-1'-[3-(3,3-dimethylinden-1-yl)-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: N-[(1S)-1'-[3-(3,3-dimethylinden-1-yl)-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
• PubChem CID: 168807564
• Molecular Formula: C33H38N6O2S
• Molecular Weight: 582.77 g/mol
• Exact Mass: 582.28
• IUPAC Name: N-[(1S)-1'-[3-(3,3-dimethylinden-1-yl)-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
• SMILES: CC1(C)C=C(c2[nH]nc3nc(N4CCC5(CC4)Cc4ccccc4[C@H]5NS(=O)C(C)(C)C)[nH]c(=O)c23)c2ccccc21
• InChI: InChI=1S/C33H38N6O2S/c1-31(2,3)42(41)38-27-21-11-7-6-10-20(21)18-33(27)14-16-39(17-15-33)30-34-28-25(29(40)35-30)26(36-37-28)23-19-32(4,5)24-13-9-8-12-22(23)24/h6-13,19,27,38H,14-18H2,1-5H3,(H2,34,35,36,37,40)/t27-,42?/m1/s1
• InChIKey: AMRQRIAEAYRQFB-IJEDNORESA-N
• XLogP: 5.30
• TPSA: 106.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.77
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1'-[3-(3,3-dimethylinden-1-yl)-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?

The IUPAC name of N-[(1S)-1'-[3-(3,3-dimethylinden-1-yl)-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide (CID 168807564) is N-[(1S)-1'-[3-(3,3-dimethylinden-1-yl)-4-oxo-2,5-dihydropyrazolo[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 N-[(1S)-1'-[3-(3,3-dimethylinden-1-yl)-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for N-[(1S)-1'-[3-(3,3-dimethylinden-1-yl)-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide is CC1(C)C=C(c2[nH]nc3nc(N4CCC5(CC4)Cc4ccccc4[C@H]5NS(=O)C(C)(C)C)[nH]c(=O)c23)c2ccccc21.

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

The InChIKey is AMRQRIAEAYRQFB-IJEDNORESA-N. The full InChI is InChI=1S/C33H38N6O2S/c1-31(2,3)42(41)38-27-21-11-7-6-10-20(21)18-33(27)14-16-39(17-15-33)30-34-28-25(29(40)35-30)26(36-37-28)23-19-32(4,5)24-13-9-8-12-22(23)24/h6-13,19,27,38H,14-18H2,1-5H3,(H2,34,35,36,37,40)/t27-,42?/m1/s1.

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

N-[(1S)-1'-[3-(3,3-dimethylinden-1-yl)-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 582.77 g/mol, XLogP of 5.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1'-[3-(3,3-dimethylinden-1-yl)-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 168807564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).