tert-butyl-[3-[1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-cyclohexene]-1-yl]propylamino]-oxidosulfanium

C34H41N7OS — CID 174022305

IUPACtert-butyl-[3-[1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-cyclohexene]-1-yl]propylamino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])NCCCC1c2ccccc2CC12CC=C(c1cnc3c(N4CCCc5ncccc54)n[nH]c3n1)CC2
InChIInChI=1S/C34H41N7OS/c1-33(2,3)43(42)37-19-6-11-26-25-10-5-4-9-24(25)21-34(26)16-14-23(15-17-34)28-22-36-30-31(38-28)39-40-32(30)41-20-8-12-27-29(41)13-7-18-35-27/h4-5,7,9-10,13-14,18,22,26,37H,6,8,11-12,15-17,19-21H2,1-3H3,(H,38,39,40)
InChIKeyINQPSEJUJATOKQ-UHFFFAOYSA-N
MW595.82 g/mol
LogP6.56
Rot. Bonds7

About tert-butyl-[3-[1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-cyclohexene]-1-yl]propylamino]-oxidosulfanium

tert-butyl-[3-[1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-cyclohexene]-1-yl]propylamino]-oxidosulfanium (PubChem CID 174022305) has the molecular formula C34H41N7OS and a molecular weight of 595.82 g/mol. Its IUPAC name is tert-butyl-[3-[1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-cyclohexene]-1-yl]propylamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[3-[1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-cyclohexene]-1-yl]propylamino]-oxidosulfanium
PubChem CID174022305
Molecular FormulaC34H41N7OS
Molecular Weight595.82 g/mol
Exact Mass595.31
IUPAC Nametert-butyl-[3-[1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-cyclohexene]-1-yl]propylamino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])NCCCC1c2ccccc2CC12CC=C(c1cnc3c(N4CCCc5ncccc54)n[nH]c3n1)CC2
InChIInChI=1S/C34H41N7OS/c1-33(2,3)43(42)37-19-6-11-26-25-10-5-4-9-24(25)21-34(26)16-14-23(15-17-34)28-22-36-30-31(38-28)39-40-32(30)41-20-8-12-27-29(41)13-7-18-35-27/h4-5,7,9-10,13-14,18,22,26,37H,6,8,11-12,15-17,19-21H2,1-3H3,(H,38,39,40)
InChIKeyINQPSEJUJATOKQ-UHFFFAOYSA-N
XLogP6.56
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.82
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-4-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-1-methylcyclohex-3-en-1-yl]methanamine
CID 139527635
1'-[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-cyclohexene]-1-amine
CID 157457058
(5S,8R)-8-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulen-5-amine
CID 167190994
3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-N-methyl-1H-pyrazolo[3,4-b]pyrazin-6-amine
CID 138513910
(3R)-7-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-azaspiro[3.5]nonan-3-amine
CID 135388355
(3S)-7-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-azaspiro[3.5]nonan-3-amine
CID 135388147
1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(2-oxocyclohexyl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-indene-2,4'-cyclohexene]-1-one
CID 175086923
[(2R,4R)-1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-phenylpiperidin-4-yl]methanamine
CID 146642409
1-[6-(3-phenylpyrrolidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-1,5-naphthyridine
CID 142484793
[1-[(1S)-1'-[5-bromo-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxetan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropan-2-yl]carbamic acid
CID 175462954
tert-butyl N-[2-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-azaspiro[4.4]nonan-9-yl]carbamate
CID 142484437
3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-N-methyl-N-[(3S,4S)-3-methyloxan-4-yl]-1H-pyrazolo[3,4-b]pyrazin-6-amine
CID 142552699

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-cyclohexene]-1-yl]propylamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[3-[1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-cyclohexene]-1-yl]propylamino]-oxidosulfanium (CID 174022305) is tert-butyl-[3-[1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-cyclohexene]-1-yl]propylamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[3-[1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-cyclohexene]-1-yl]propylamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[3-[1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-cyclohexene]-1-yl]propylamino]-oxidosulfanium is CC(C)(C)[S+]([O-])NCCCC1c2ccccc2CC12CC=C(c1cnc3c(N4CCCc5ncccc54)n[nH]c3n1)CC2.
What is the InChIKey of tert-butyl-[3-[1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-cyclohexene]-1-yl]propylamino]-oxidosulfanium?
The InChIKey is INQPSEJUJATOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7OS/c1-33(2,3)43(42)37-19-6-11-26-25-10-5-4-9-24(25)21-34(26)16-14-23(15-17-34)28-22-36-30-31(38-28)39-40-32(30)41-20-8-12-27-29(41)13-7-18-35-27/h4-5,7,9-10,13-14,18,22,26,37H,6,8,11-12,15-17,19-21H2,1-3H3,(H,38,39,40).
What are the key properties of tert-butyl-[3-[1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-cyclohexene]-1-yl]propylamino]-oxidosulfanium?
tert-butyl-[3-[1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-cyclohexene]-1-yl]propylamino]-oxidosulfanium has a molecular weight of 595.82 g/mol, XLogP of 6.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-cyclohexene]-1-yl]propylamino]-oxidosulfanium is sourced from PubChem (CID 174022305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).