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

C24H26N6S — CID 139427831

IUPAC(4R)-8-(8-naphthalen-1-ylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine
SMILESN[C@@H]1CCCC12CCN(c1ncc(Sc3cccc4ccccc34)c3nncn13)CC2
InChIInChI=1S/C24H26N6S/c25-21-9-4-10-24(21)11-13-29(14-12-24)23-26-15-20(22-28-27-16-30(22)23)31-19-8-3-6-17-5-1-2-7-18(17)19/h1-3,5-8,15-16,21H,4,9-14,25H2/t21-/m1/s1
InChIKeyFXLBXFGNPPUMFT-OAQYLSRUSA-N
MW430.58 g/mol
LogP4.53
Rot. Bonds3

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

(4R)-8-(8-naphthalen-1-ylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine (PubChem CID 139427831) has the molecular formula C24H26N6S and a molecular weight of 430.58 g/mol. Its IUPAC name is (4R)-8-(8-naphthalen-1-ylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(4R)-8-(8-naphthalen-1-ylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine
PubChem CID139427831
Molecular FormulaC24H26N6S
Molecular Weight430.58 g/mol
Exact Mass430.19
IUPAC Name(4R)-8-(8-naphthalen-1-ylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine
SMILESN[C@@H]1CCCC12CCN(c1ncc(Sc3cccc4ccccc34)c3nncn13)CC2
InChIInChI=1S/C24H26N6S/c25-21-9-4-10-24(21)11-13-29(14-12-24)23-26-15-20(22-28-27-16-30(22)23)31-19-8-3-6-17-5-1-2-7-18(17)19/h1-3,5-8,15-16,21H,4,9-14,25H2/t21-/m1/s1
InChIKeyFXLBXFGNPPUMFT-OAQYLSRUSA-N
XLogP4.53
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4R)-8-(8-naphthalen-1-ylsulfanyl-[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

(R)-8-(8-((2-chlorophenyl)thio)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-1-amine
CID 139427229
(R)-8-(8-((2-isopropylphenyl)thio)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-1-amine
CID 139427355
(R)-8-(8-(naphthalen-1-ylthio)imidazo[1,2-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-1-amine
CID 139427691
(R)-8-(8-(quinolin-4-ylthio)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-1-amine
CID 139427829
(R)-8-(8-(phenylthio)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-1-amine
CID 139427225
(R)-8-(8-((4-chlorophenyl)thio)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-1-amine
CID 139427227
(R)-8-(8-((4-aminophenyl)thio)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-1-amine
CID 139427348
(R)-8-(8((4-aminophenyl)thio)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-1-amine
CID 139427360
(R)-8-(8-(phenylthio)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-1-amine
CID 139427717
(4R)-8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
CID 139427463
8-[8-[3-(Trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane
CID 139427733
(4R)-8-[8-[2-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
CID 151014744

Frequently Asked Questions

What is the IUPAC name of (4R)-8-(8-naphthalen-1-ylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (4R)-8-(8-naphthalen-1-ylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine (CID 139427831) is (4R)-8-(8-naphthalen-1-ylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (4R)-8-(8-naphthalen-1-ylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (4R)-8-(8-naphthalen-1-ylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine is N[C@@H]1CCCC12CCN(c1ncc(Sc3cccc4ccccc34)c3nncn13)CC2.
What is the InChIKey of (4R)-8-(8-naphthalen-1-ylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine?
The InChIKey is FXLBXFGNPPUMFT-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H26N6S/c25-21-9-4-10-24(21)11-13-29(14-12-24)23-26-15-20(22-28-27-16-30(22)23)31-19-8-3-6-17-5-1-2-7-18(17)19/h1-3,5-8,15-16,21H,4,9-14,25H2/t21-/m1/s1.
What are the key properties of (4R)-8-(8-naphthalen-1-ylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine?
(4R)-8-(8-naphthalen-1-ylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine has a molecular weight of 430.58 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-(8-naphthalen-1-ylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 139427831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).