tert-butyl-[[(1S)-1'-[5-methyl-4-oxo-3-(1-phenylcyclopropyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium

C32H38N6O2S — CID 174078017

About tert-butyl-[[(1S)-1'-[5-methyl-4-oxo-3-(1-phenylcyclopropyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium

tert-butyl-[[(1S)-1'-[5-methyl-4-oxo-3-(1-phenylcyclopropyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium (PubChem CID 174078017) has the molecular formula C32H38N6O2S and a molecular weight of 570.76 g/mol. Its IUPAC name is tert-butyl-[[(1S)-1'-[5-methyl-4-oxo-3-(1-phenylcyclopropyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium.

Molecular Properties

• Compound Name: tert-butyl-[[(1S)-1'-[5-methyl-4-oxo-3-(1-phenylcyclopropyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium
• PubChem CID: 174078017
• Molecular Formula: C32H38N6O2S
• Molecular Weight: 570.76 g/mol
• Exact Mass: 570.28
• IUPAC Name: tert-butyl-[[(1S)-1'-[5-methyl-4-oxo-3-(1-phenylcyclopropyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium
• SMILES: Cn1c(N2CCC3(CC2)Cc2ccccc2[C@H]3N[S+]([O-])C(C)(C)C)nc2n[nH]c(C3(c4ccccc4)CC3)c2c1=O
• InChI: InChI=1S/C32H38N6O2S/c1-30(2,3)41(40)36-25-23-13-9-8-10-21(23)20-31(25)16-18-38(19-17-31)29-33-27-24(28(39)37(29)4)26(34-35-27)32(14-15-32)22-11-6-5-7-12-22/h5-13,25,36H,14-20H2,1-4H3,(H,34,35)/t25-,41?/m1/s1
• InChIKey: AZSCZHBEUWWYGC-GXIPDCQLSA-N
• XLogP: 4.67
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.76
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S)-1'-[5-methyl-4-oxo-3-(1-phenylcyclopropyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium?

The IUPAC name of tert-butyl-[[(1S)-1'-[5-methyl-4-oxo-3-(1-phenylcyclopropyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium (CID 174078017) is tert-butyl-[[(1S)-1'-[5-methyl-4-oxo-3-(1-phenylcyclopropyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium.

What is the SMILES notation for tert-butyl-[[(1S)-1'-[5-methyl-4-oxo-3-(1-phenylcyclopropyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium?

The canonical SMILES for tert-butyl-[[(1S)-1'-[5-methyl-4-oxo-3-(1-phenylcyclopropyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium is Cn1c(N2CCC3(CC2)Cc2ccccc2[C@H]3N[S+]([O-])C(C)(C)C)nc2n[nH]c(C3(c4ccccc4)CC3)c2c1=O.

What is the InChIKey of tert-butyl-[[(1S)-1'-[5-methyl-4-oxo-3-(1-phenylcyclopropyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium?

The InChIKey is AZSCZHBEUWWYGC-GXIPDCQLSA-N. The full InChI is InChI=1S/C32H38N6O2S/c1-30(2,3)41(40)36-25-23-13-9-8-10-21(23)20-31(25)16-18-38(19-17-31)29-33-27-24(28(39)37(29)4)26(34-35-27)32(14-15-32)22-11-6-5-7-12-22/h5-13,25,36H,14-20H2,1-4H3,(H,34,35)/t25-,41?/m1/s1.

What are the key properties of tert-butyl-[[(1S)-1'-[5-methyl-4-oxo-3-(1-phenylcyclopropyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium?

tert-butyl-[[(1S)-1'-[5-methyl-4-oxo-3-(1-phenylcyclopropyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium has a molecular weight of 570.76 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[(1S)-1'-[5-methyl-4-oxo-3-(1-phenylcyclopropyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium is sourced from PubChem (CID 174078017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).