[4-[2-azaspiro[3.5]nonan-7-yl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite

C15H20IN5S — CID 167097577

IUPAC[4-[2-azaspiro[3.5]nonan-7-yl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite
SMILESCN(c1ncnc2c1ccn2SI)C1CCC2(CC1)CNC2
InChIInChI=1S/C15H20IN5S/c1-20(11-2-5-15(6-3-11)8-17-9-15)13-12-4-7-21(22-16)14(12)19-10-18-13/h4,7,10-11,17H,2-3,5-6,8-9H2,1H3
InChIKeyNNMCHFRTWNRBQK-UHFFFAOYSA-N
MW429.33 g/mol
LogP3.25
Rot. Bonds3

About [4-[2-azaspiro[3.5]nonan-7-yl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite

[4-[2-azaspiro[3.5]nonan-7-yl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite (PubChem CID 167097577) has the molecular formula C15H20IN5S and a molecular weight of 429.33 g/mol. Its IUPAC name is [4-[2-azaspiro[3.5]nonan-7-yl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite.

Molecular Properties

Compound Name[4-[2-azaspiro[3.5]nonan-7-yl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite
PubChem CID167097577
Molecular FormulaC15H20IN5S
Molecular Weight429.33 g/mol
Exact Mass429.05
IUPAC Name[4-[2-azaspiro[3.5]nonan-7-yl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite
SMILESCN(c1ncnc2c1ccn2SI)C1CCC2(CC1)CNC2
InChIInChI=1S/C15H20IN5S/c1-20(11-2-5-15(6-3-11)8-17-9-15)13-12-4-7-21(22-16)14(12)19-10-18-13/h4,7,10-11,17H,2-3,5-6,8-9H2,1H3
InChIKeyNNMCHFRTWNRBQK-UHFFFAOYSA-N
XLogP3.25
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.33
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-azaspiro[3.5]nonan-7-yl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite?
The IUPAC name of [4-[2-azaspiro[3.5]nonan-7-yl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite (CID 167097577) is [4-[2-azaspiro[3.5]nonan-7-yl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite.
What is the SMILES notation for [4-[2-azaspiro[3.5]nonan-7-yl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite?
The canonical SMILES for [4-[2-azaspiro[3.5]nonan-7-yl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite is CN(c1ncnc2c1ccn2SI)C1CCC2(CC1)CNC2.
What is the InChIKey of [4-[2-azaspiro[3.5]nonan-7-yl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite?
The InChIKey is NNMCHFRTWNRBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20IN5S/c1-20(11-2-5-15(6-3-11)8-17-9-15)13-12-4-7-21(22-16)14(12)19-10-18-13/h4,7,10-11,17H,2-3,5-6,8-9H2,1H3.
What are the key properties of [4-[2-azaspiro[3.5]nonan-7-yl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite?
[4-[2-azaspiro[3.5]nonan-7-yl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite has a molecular weight of 429.33 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-azaspiro[3.5]nonan-7-yl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite is sourced from PubChem (CID 167097577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).