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

C36H44N6O3S — CID 174074750

IUPACtert-butyl-[[(1S)-1'-[1-(oxan-2-yl)-4-oxo-3-(1-phenylcyclopropyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@@H]1c2ccccc2CC12CCN(c1nc3c(c(C4(c5ccccc5)CC4)nn3C3CCCCO3)c(=O)[nH]1)CC2
InChIInChI=1S/C36H44N6O3S/c1-34(2,3)46(44)40-29-26-14-8-7-11-24(26)23-35(29)18-20-41(21-19-35)33-37-31-28(32(43)38-33)30(39-42(31)27-15-9-10-22-45-27)36(16-17-36)25-12-5-4-6-13-25/h4-8,11-14,27,29,40H,9-10,15-23H2,1-3H3,(H,37,38,43)/t27?,29-,46?/m1/s1
InChIKeyULEFCPWHCWJQMW-WDKRXIDXSA-N
MW640.85 g/mol
LogP5.83
Rot. Bonds6

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

tert-butyl-[[(1S)-1'-[1-(oxan-2-yl)-4-oxo-3-(1-phenylcyclopropyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium (PubChem CID 174074750) has the molecular formula C36H44N6O3S and a molecular weight of 640.85 g/mol. Its IUPAC name is tert-butyl-[[(1S)-1'-[1-(oxan-2-yl)-4-oxo-3-(1-phenylcyclopropyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(1S)-1'-[1-(oxan-2-yl)-4-oxo-3-(1-phenylcyclopropyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium
PubChem CID174074750
Molecular FormulaC36H44N6O3S
Molecular Weight640.85 g/mol
Exact Mass640.32
IUPAC Nametert-butyl-[[(1S)-1'-[1-(oxan-2-yl)-4-oxo-3-(1-phenylcyclopropyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@@H]1c2ccccc2CC12CCN(c1nc3c(c(C4(c5ccccc5)CC4)nn3C3CCCCO3)c(=O)[nH]1)CC2
InChIInChI=1S/C36H44N6O3S/c1-34(2,3)46(44)40-29-26-14-8-7-11-24(26)23-35(29)18-20-41(21-19-35)33-37-31-28(32(43)38-33)30(39-42(31)27-15-9-10-22-45-27)36(16-17-36)25-12-5-4-6-13-25/h4-8,11-14,27,29,40H,9-10,15-23H2,1-3H3,(H,37,38,43)/t27?,29-,46?/m1/s1
InChIKeyULEFCPWHCWJQMW-WDKRXIDXSA-N
XLogP5.83
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.85
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S)-1'-[1-(oxan-2-yl)-4-oxo-3-(1-phenylcyclopropyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(1S)-1'-[1-(oxan-2-yl)-4-oxo-3-(1-phenylcyclopropyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium (CID 174074750) is tert-butyl-[[(1S)-1'-[1-(oxan-2-yl)-4-oxo-3-(1-phenylcyclopropyl)-5H-pyrazolo[5,4-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'-[1-(oxan-2-yl)-4-oxo-3-(1-phenylcyclopropyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(1S)-1'-[1-(oxan-2-yl)-4-oxo-3-(1-phenylcyclopropyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@@H]1c2ccccc2CC12CCN(c1nc3c(c(C4(c5ccccc5)CC4)nn3C3CCCCO3)c(=O)[nH]1)CC2.
What is the InChIKey of tert-butyl-[[(1S)-1'-[1-(oxan-2-yl)-4-oxo-3-(1-phenylcyclopropyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium?
The InChIKey is ULEFCPWHCWJQMW-WDKRXIDXSA-N. The full InChI is InChI=1S/C36H44N6O3S/c1-34(2,3)46(44)40-29-26-14-8-7-11-24(26)23-35(29)18-20-41(21-19-35)33-37-31-28(32(43)38-33)30(39-42(31)27-15-9-10-22-45-27)36(16-17-36)25-12-5-4-6-13-25/h4-8,11-14,27,29,40H,9-10,15-23H2,1-3H3,(H,37,38,43)/t27?,29-,46?/m1/s1.
What are the key properties of tert-butyl-[[(1S)-1'-[1-(oxan-2-yl)-4-oxo-3-(1-phenylcyclopropyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium?
tert-butyl-[[(1S)-1'-[1-(oxan-2-yl)-4-oxo-3-(1-phenylcyclopropyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium has a molecular weight of 640.85 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S)-1'-[1-(oxan-2-yl)-4-oxo-3-(1-phenylcyclopropyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium is sourced from PubChem (CID 174074750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).