amino-[1-[(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-methylpropan-2-yl]-oxidosulfanium

C27H35IN6O2S — CID 175921132

IUPACamino-[1-[(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-methylpropan-2-yl]-oxidosulfanium
SMILESCC(C)(C[C@@H]1c2ccccc2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2)[S+](N)[O-]
InChIInChI=1S/C27H35IN6O2S/c1-26(2,37(29)35)16-20-19-8-4-3-7-18(19)15-27(20)10-12-33(13-11-27)21-17-30-23-24(28)32-34(25(23)31-21)22-9-5-6-14-36-22/h3-4,7-8,17,20,22H,5-6,9-16,29H2,1-2H3/t20-,22?,37?/m1/s1
InChIKeyVDDXLXBMFBNYCJ-LPNOAXIYSA-N
MW634.59 g/mol
LogP4.85
Rot. Bonds5

About amino-[1-[(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-methylpropan-2-yl]-oxidosulfanium

amino-[1-[(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-methylpropan-2-yl]-oxidosulfanium (PubChem CID 175921132) has the molecular formula C27H35IN6O2S and a molecular weight of 634.59 g/mol. Its IUPAC name is amino-[1-[(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-methylpropan-2-yl]-oxidosulfanium.

Molecular Properties

Compound Nameamino-[1-[(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-methylpropan-2-yl]-oxidosulfanium
PubChem CID175921132
Molecular FormulaC27H35IN6O2S
Molecular Weight634.59 g/mol
Exact Mass634.16
IUPAC Nameamino-[1-[(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-methylpropan-2-yl]-oxidosulfanium
SMILESCC(C)(C[C@@H]1c2ccccc2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2)[S+](N)[O-]
InChIInChI=1S/C27H35IN6O2S/c1-26(2,37(29)35)16-20-19-8-4-3-7-18(19)15-27(20)10-12-33(13-11-27)21-17-30-23-24(28)32-34(25(23)31-21)22-9-5-6-14-36-22/h3-4,7-8,17,20,22H,5-6,9-16,29H2,1-2H3/t20-,22?,37?/m1/s1
InChIKeyVDDXLXBMFBNYCJ-LPNOAXIYSA-N
XLogP4.85
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.59
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of amino-[1-[(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-methylpropan-2-yl]-oxidosulfanium?
The IUPAC name of amino-[1-[(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-methylpropan-2-yl]-oxidosulfanium (CID 175921132) is amino-[1-[(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-methylpropan-2-yl]-oxidosulfanium.
What is the SMILES notation for amino-[1-[(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-methylpropan-2-yl]-oxidosulfanium?
The canonical SMILES for amino-[1-[(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-methylpropan-2-yl]-oxidosulfanium is CC(C)(C[C@@H]1c2ccccc2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2)[S+](N)[O-].
What is the InChIKey of amino-[1-[(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-methylpropan-2-yl]-oxidosulfanium?
The InChIKey is VDDXLXBMFBNYCJ-LPNOAXIYSA-N. The full InChI is InChI=1S/C27H35IN6O2S/c1-26(2,37(29)35)16-20-19-8-4-3-7-18(19)15-27(20)10-12-33(13-11-27)21-17-30-23-24(28)32-34(25(23)31-21)22-9-5-6-14-36-22/h3-4,7-8,17,20,22H,5-6,9-16,29H2,1-2H3/t20-,22?,37?/m1/s1.
What are the key properties of amino-[1-[(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-methylpropan-2-yl]-oxidosulfanium?
amino-[1-[(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-methylpropan-2-yl]-oxidosulfanium has a molecular weight of 634.59 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[1-[(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-methylpropan-2-yl]-oxidosulfanium is sourced from PubChem (CID 175921132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).