(2R,4R)-2-fluoro-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine

C14H18FIN6 — CID 139427465

IUPAC(2R,4R)-2-fluoro-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine
SMILESN[C@@H]1C[C@H](F)CC12CCN(c1ncc(I)c3nncn13)CC2
InChIInChI=1S/C14H18FIN6/c15-9-5-11(17)14(6-9)1-3-21(4-2-14)13-18-7-10(16)12-20-19-8-22(12)13/h7-9,11H,1-6,17H2/t9-,11+/m0/s1
InChIKeyVMSGGTICAZNVGX-GXSJLCMTSA-N
MW416.24 g/mol
LogP1.77
Rot. Bonds1

About (2R,4R)-2-fluoro-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine

(2R,4R)-2-fluoro-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine (PubChem CID 139427465) has the molecular formula C14H18FIN6 and a molecular weight of 416.24 g/mol. Its IUPAC name is (2R,4R)-2-fluoro-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(2R,4R)-2-fluoro-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine
PubChem CID139427465
Molecular FormulaC14H18FIN6
Molecular Weight416.24 g/mol
Exact Mass416.06
IUPAC Name(2R,4R)-2-fluoro-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine
SMILESN[C@@H]1C[C@H](F)CC12CCN(c1ncc(I)c3nncn13)CC2
InChIInChI=1S/C14H18FIN6/c15-9-5-11(17)14(6-9)1-3-21(4-2-14)13-18-7-10(16)12-20-19-8-22(12)13/h7-9,11H,1-6,17H2/t9-,11+/m0/s1
InChIKeyVMSGGTICAZNVGX-GXSJLCMTSA-N
XLogP1.77
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.24
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,4R)-2-fluoro-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine with MolForge

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Related Compounds

(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
N-[(4R)-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
CID 139427881
(4R)-8-(8-propylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine
CID 156624885
(11R)-3-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecan-11-amine
CID 151600041
(4R)-8-[8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
CID 139427222
(1S)-1-(tert-butylsulfinylmethylamino)-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-4-carbonitrile
CID 155322360
(4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 139427459
(4R)-8-(8-bromoimidazo[1,2-c]pyrimidin-5-yl)-2-fluoro-2-methyl-8-azaspiro[4.5]decan-4-amine
CID 158169477
(3S,4S)-8-[8-[[3-chloro-2-[2-(1-methylpyrazol-3-yl)ethynyl]-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 171782725
(4S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-4-amine
CID 155184982
4-[[5-(4-amino-4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]-3-chloropyridin-2-amine
CID 139427450
[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(4R)-4-amino-2-fluoro-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol
CID 162492921

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-fluoro-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (2R,4R)-2-fluoro-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine (CID 139427465) is (2R,4R)-2-fluoro-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (2R,4R)-2-fluoro-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (2R,4R)-2-fluoro-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine is N[C@@H]1C[C@H](F)CC12CCN(c1ncc(I)c3nncn13)CC2.
What is the InChIKey of (2R,4R)-2-fluoro-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine?
The InChIKey is VMSGGTICAZNVGX-GXSJLCMTSA-N. The full InChI is InChI=1S/C14H18FIN6/c15-9-5-11(17)14(6-9)1-3-21(4-2-14)13-18-7-10(16)12-20-19-8-22(12)13/h7-9,11H,1-6,17H2/t9-,11+/m0/s1.
What are the key properties of (2R,4R)-2-fluoro-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine?
(2R,4R)-2-fluoro-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine has a molecular weight of 416.24 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-fluoro-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 139427465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).