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

C20H23ClN6S — CID 139427227

IUPAC(4R)-8-[8-(4-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
SMILESN[C@@H]1CCCC12CCN(c1ncc(Sc3ccc(Cl)cc3)c3nncn13)CC2
InChIInChI=1S/C20H23ClN6S/c21-14-3-5-15(6-4-14)28-16-12-23-19(27-13-24-25-18(16)27)26-10-8-20(9-11-26)7-1-2-17(20)22/h3-6,12-13,17H,1-2,7-11,22H2/t17-/m1/s1
InChIKeyKXBMOJOOGXYSDP-QGZVFWFLSA-N
MW414.97 g/mol
LogP4.03
Rot. Bonds3

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

(4R)-8-[8-(4-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine (PubChem CID 139427227) has the molecular formula C20H23ClN6S and a molecular weight of 414.97 g/mol. Its IUPAC name is (4R)-8-[8-(4-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(4R)-8-[8-(4-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
PubChem CID139427227
Molecular FormulaC20H23ClN6S
Molecular Weight414.97 g/mol
Exact Mass414.14
IUPAC Name(4R)-8-[8-(4-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
SMILESN[C@@H]1CCCC12CCN(c1ncc(Sc3ccc(Cl)cc3)c3nncn13)CC2
InChIInChI=1S/C20H23ClN6S/c21-14-3-5-15(6-4-14)28-16-12-23-19(27-13-24-25-18(16)27)26-10-8-20(9-11-26)7-1-2-17(20)22/h3-6,12-13,17H,1-2,7-11,22H2/t17-/m1/s1
InChIKeyKXBMOJOOGXYSDP-QGZVFWFLSA-N
XLogP4.03
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.97
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4R)-8-[8-(4-chlorophenyl)sulfanyl-[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-((2,4-dichlorophenyl)thio)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-1-amine
CID 139427224
(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-((3-chloropyridin-4-yl)thio)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-1-amine
CID 139427321
(R)-1-(8-((2,3-dichlorophenyl)thio)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)azepan-4-amine
CID 139427349
(R)-8-(8-((2-methylpyridin-3-yl)thio)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-1-amine
CID 139427350
(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-((6-amino-2,3-dichloropyridin-4-yl)thio)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-1-amine
CID 139427388
(R)-8-(8((2-chloropyridin-3-yl)thio)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-1-amine
CID 139427393
(R)-8-(8-((2-amino-3-chloropyridin-4-yl)thio)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-1-amine
CID 139427398
(R)-N-(3-((5-(1-amino-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl)thio)-2-chlorophenyl)acrylamide
CID 139427413
(R)-8-(8-((3-amino-2-chlorophenyl)thio)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-1-amine
CID 139427421
US11179397, Example 61
CID 139427431

Frequently Asked Questions

What is the IUPAC name of (4R)-8-[8-(4-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (4R)-8-[8-(4-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine (CID 139427227) is (4R)-8-[8-(4-chlorophenyl)sulfanyl-[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-(4-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (4R)-8-[8-(4-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine is N[C@@H]1CCCC12CCN(c1ncc(Sc3ccc(Cl)cc3)c3nncn13)CC2.
What is the InChIKey of (4R)-8-[8-(4-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine?
The InChIKey is KXBMOJOOGXYSDP-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23ClN6S/c21-14-3-5-15(6-4-14)28-16-12-23-19(27-13-24-25-18(16)27)26-10-8-20(9-11-26)7-1-2-17(20)22/h3-6,12-13,17H,1-2,7-11,22H2/t17-/m1/s1.
What are the key properties of (4R)-8-[8-(4-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine?
(4R)-8-[8-(4-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine has a molecular weight of 414.97 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-[8-(4-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 139427227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).