(3S,4S)-4-amino-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-8-azaspiro[4.5]decan-2-one

C15H19IN6O — CID 171782772

IUPAC(3S,4S)-4-amino-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-8-azaspiro[4.5]decan-2-one
SMILESC[C@@H]1C(=O)CC2(CCN(c3ncc(I)c4nncn34)CC2)[C@H]1N
InChIInChI=1S/C15H19IN6O/c1-9-11(23)6-15(12(9)17)2-4-21(5-3-15)14-18-7-10(16)13-20-19-8-22(13)14/h7-9,12H,2-6,17H2,1H3/t9-,12+/m1/s1
InChIKeySXIBTUHLUWCELI-SKDRFNHKSA-N
MW426.26 g/mol
LogP1.25
Rot. Bonds1

About (3S,4S)-4-amino-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-8-azaspiro[4.5]decan-2-one

(3S,4S)-4-amino-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-8-azaspiro[4.5]decan-2-one (PubChem CID 171782772) has the molecular formula C15H19IN6O and a molecular weight of 426.26 g/mol. Its IUPAC name is (3S,4S)-4-amino-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-8-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(3S,4S)-4-amino-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-8-azaspiro[4.5]decan-2-one
PubChem CID171782772
Molecular FormulaC15H19IN6O
Molecular Weight426.26 g/mol
Exact Mass426.07
IUPAC Name(3S,4S)-4-amino-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-8-azaspiro[4.5]decan-2-one
SMILESC[C@@H]1C(=O)CC2(CCN(c3ncc(I)c4nncn34)CC2)[C@H]1N
InChIInChI=1S/C15H19IN6O/c1-9-11(23)6-15(12(9)17)2-4-21(5-3-15)14-18-7-10(16)13-20-19-8-22(13)14/h7-9,12H,2-6,17H2,1H3/t9-,12+/m1/s1
InChIKeySXIBTUHLUWCELI-SKDRFNHKSA-N
XLogP1.25
TPSA89.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.26
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-amino-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-8-azaspiro[4.5]decan-2-one?
The IUPAC name of (3S,4S)-4-amino-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-8-azaspiro[4.5]decan-2-one (CID 171782772) is (3S,4S)-4-amino-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-8-azaspiro[4.5]decan-2-one.
What is the SMILES notation for (3S,4S)-4-amino-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-8-azaspiro[4.5]decan-2-one?
The canonical SMILES for (3S,4S)-4-amino-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-8-azaspiro[4.5]decan-2-one is C[C@@H]1C(=O)CC2(CCN(c3ncc(I)c4nncn34)CC2)[C@H]1N.
What is the InChIKey of (3S,4S)-4-amino-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-8-azaspiro[4.5]decan-2-one?
The InChIKey is SXIBTUHLUWCELI-SKDRFNHKSA-N. The full InChI is InChI=1S/C15H19IN6O/c1-9-11(23)6-15(12(9)17)2-4-21(5-3-15)14-18-7-10(16)13-20-19-8-22(13)14/h7-9,12H,2-6,17H2,1H3/t9-,12+/m1/s1.
What are the key properties of (3S,4S)-4-amino-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-8-azaspiro[4.5]decan-2-one?
(3S,4S)-4-amino-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-8-azaspiro[4.5]decan-2-one has a molecular weight of 426.26 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-amino-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-8-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 171782772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).