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

C20H25N7S — CID 139427348

IUPAC(4R)-8-[8-(4-aminophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
SMILESNc1ccc(Sc2cnc(N3CCC4(CCC[C@H]4N)CC3)n3cnnc23)cc1
InChIInChI=1S/C20H25N7S/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,1-2,7-11,21-22H2/t17-/m1/s1
InChIKeyXJVWZSNGWHSDJX-QGZVFWFLSA-N
MW395.54 g/mol
LogP2.96
Rot. Bonds3

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

(4R)-8-[8-(4-aminophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine (PubChem CID 139427348) has the molecular formula C20H25N7S and a molecular weight of 395.54 g/mol. Its IUPAC name is (4R)-8-[8-(4-aminophenyl)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-aminophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
PubChem CID139427348
Molecular FormulaC20H25N7S
Molecular Weight395.54 g/mol
Exact Mass395.19
IUPAC Name(4R)-8-[8-(4-aminophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
SMILESNc1ccc(Sc2cnc(N3CCC4(CCC[C@H]4N)CC3)n3cnnc23)cc1
InChIInChI=1S/C20H25N7S/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,1-2,7-11,21-22H2/t17-/m1/s1
InChIKeyXJVWZSNGWHSDJX-QGZVFWFLSA-N
XLogP2.96
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(methylthio)-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 44444340
(4R)-8-[8-[2-(trifluoromethyl)pyridin-3-yl]sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
CID 139427830
6-(2,4-Difluorophenyl)sulfanyl-3-piperidin-4-yl-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride
CID 46226956
(4R)-8-[8-[3-(trifluoromethyl)pyridin-4-yl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
CID 139427351
(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)-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

Frequently Asked Questions

What is the IUPAC name of (4R)-8-[8-(4-aminophenyl)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-aminophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine (CID 139427348) is (4R)-8-[8-(4-aminophenyl)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-aminophenyl)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-aminophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine is Nc1ccc(Sc2cnc(N3CCC4(CCC[C@H]4N)CC3)n3cnnc23)cc1.
What is the InChIKey of (4R)-8-[8-(4-aminophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine?
The InChIKey is XJVWZSNGWHSDJX-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H25N7S/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,1-2,7-11,21-22H2/t17-/m1/s1.
What are the key properties of (4R)-8-[8-(4-aminophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine?
(4R)-8-[8-(4-aminophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine has a molecular weight of 395.54 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-[8-(4-aminophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 139427348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).