(2S,4R)-4-amino-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-2-ol

C19H27IN6O2 — CID 146642398

IUPAC(2S,4R)-4-amino-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-2-ol
SMILESN[C@@H]1C[C@@H](O)CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2
InChIInChI=1S/C19H27IN6O2/c20-17-16-18(26(24-17)15-3-1-2-8-28-15)23-14(11-22-16)25-6-4-19(5-7-25)10-12(27)9-13(19)21/h11-13,15,27H,1-10,21H2/t12-,13-,15?/m1/s1
InChIKeyBFMBXTCVCZBCKA-HCYNLOQUSA-N
MW498.37 g/mol
LogP2.20
Rot. Bonds2

About (2S,4R)-4-amino-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-2-ol

(2S,4R)-4-amino-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-2-ol (PubChem CID 146642398) has the molecular formula C19H27IN6O2 and a molecular weight of 498.37 g/mol. Its IUPAC name is (2S,4R)-4-amino-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-2-ol.

Molecular Properties

Compound Name(2S,4R)-4-amino-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-2-ol
PubChem CID146642398
Molecular FormulaC19H27IN6O2
Molecular Weight498.37 g/mol
Exact Mass498.12
IUPAC Name(2S,4R)-4-amino-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-2-ol
SMILESN[C@@H]1C[C@@H](O)CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2
InChIInChI=1S/C19H27IN6O2/c20-17-16-18(26(24-17)15-3-1-2-8-28-15)23-14(11-22-16)25-6-4-19(5-7-25)10-12(27)9-13(19)21/h11-13,15,27H,1-10,21H2/t12-,13-,15?/m1/s1
InChIKeyBFMBXTCVCZBCKA-HCYNLOQUSA-N
XLogP2.20
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.37
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,4R)-4-amino-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-2-ol with MolForge

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Related Compounds

[(1S)-7-fluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamic acid
CID 139512149
tert-butyl N-[1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-yl]carbamate
CID 155774344
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
(R)-N-[(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-methylpropane-2-sulfinamide
CID 155774229
tert-butyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine
CID 159131818
tert-butyl N-[(1S)-1'-[3-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2S)-2-(methylamino)propanoic acid;(2S)-2-[methyl-[6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]amino]propanoic acid;sulfane
CID 158293679
1-[3-(4-amino-4-methylpiperidin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-7-yl]-3,4-dihydro-1,5-naphthyridin-2-one;6-(4,4-dimethylpiperidin-1-yl)-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine;1-[3-(4,4-dimethylpiperidin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-7-yl]-3,4-dihydro-1,5-naphthyridin-2-one
CID 159924893
3-iodo-5-methyl-1-[(2R)-oxan-2-yl]pyrazolo[3,4-b]pyrazine
CID 125418917
[3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid
CID 170430644
2-[[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione
CID 164860260
[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid
CID 146592501
[4-methyl-1-[1-(oxan-2-yl)-3-(1-phenylethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methylcarbamic acid
CID 135387857

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-2-ol?
The IUPAC name of (2S,4R)-4-amino-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-2-ol (CID 146642398) is (2S,4R)-4-amino-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-2-ol.
What is the SMILES notation for (2S,4R)-4-amino-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-2-ol?
The canonical SMILES for (2S,4R)-4-amino-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-2-ol is N[C@@H]1C[C@@H](O)CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2.
What is the InChIKey of (2S,4R)-4-amino-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-2-ol?
The InChIKey is BFMBXTCVCZBCKA-HCYNLOQUSA-N. The full InChI is InChI=1S/C19H27IN6O2/c20-17-16-18(26(24-17)15-3-1-2-8-28-15)23-14(11-22-16)25-6-4-19(5-7-25)10-12(27)9-13(19)21/h11-13,15,27H,1-10,21H2/t12-,13-,15?/m1/s1.
What are the key properties of (2S,4R)-4-amino-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-2-ol?
(2S,4R)-4-amino-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-2-ol has a molecular weight of 498.37 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-amino-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-2-ol is sourced from PubChem (CID 146642398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).