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

C31H31Cl2N9OS — CID 175804904

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

tert-butyl-[[(1S)-1'-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium (PubChem CID 175804904) has the molecular formula C31H31Cl2N9OS and a molecular weight of 648.62 g/mol. Its IUPAC name is tert-butyl-[[(1S)-1'-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-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'-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium
• PubChem CID: 175804904
• Molecular Formula: C31H31Cl2N9OS
• Molecular Weight: 648.62 g/mol
• Exact Mass: 647.17
• IUPAC Name: tert-butyl-[[(1S)-1'-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium
• SMILES: Cn1nc2ccc(-c3[nH]nc4nc(N5CCC6(CC5)Cc5ccccc5[C@H]6N[S+]([O-])C(C)(C)C)nc(C#N)c34)c(Cl)c2c1Cl
• InChI: InChI=1S/C31H31Cl2N9OS/c1-30(2,3)44(43)40-26-18-8-6-5-7-17(18)15-31(26)11-13-42(14-12-31)29-35-21(16-34)23-25(37-38-28(23)36-29)19-9-10-20-22(24(19)32)27(33)41(4)39-20/h5-10,26,40H,11-15H2,1-4H3,(H,35,36,37,38)/t26-,44?/m1/s1
• InChIKey: JVTYORMQIVKNKE-PYBKUMTLSA-N
• XLogP: 6.02
• TPSA: 134.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.62
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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'-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-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'-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium (CID 175804904) is tert-butyl-[[(1S)-1'-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-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'-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-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'-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium is Cn1nc2ccc(-c3[nH]nc4nc(N5CCC6(CC5)Cc5ccccc5[C@H]6N[S+]([O-])C(C)(C)C)nc(C#N)c34)c(Cl)c2c1Cl.

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

The InChIKey is JVTYORMQIVKNKE-PYBKUMTLSA-N. The full InChI is InChI=1S/C31H31Cl2N9OS/c1-30(2,3)44(43)40-26-18-8-6-5-7-17(18)15-31(26)11-13-42(14-12-31)29-35-21(16-34)23-25(37-38-28(23)36-29)19-9-10-20-22(24(19)32)27(33)41(4)39-20/h5-10,26,40H,11-15H2,1-4H3,(H,35,36,37,38)/t26-,44?/m1/s1.

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

tert-butyl-[[(1S)-1'-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium has a molecular weight of 648.62 g/mol, XLogP of 6.02, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[(1S)-1'-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium is sourced from PubChem (CID 175804904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).