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

C23H25N7S — CID 139427829

IUPAC(4R)-8-(8-quinolin-4-ylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine
SMILESN[C@@H]1CCCC12CCN(c1ncc(Sc3ccnc4ccccc34)c3nncn13)CC2
InChIInChI=1S/C23H25N7S/c24-20-6-3-8-23(20)9-12-29(13-10-23)22-26-14-19(21-28-27-15-30(21)22)31-18-7-11-25-17-5-2-1-4-16(17)18/h1-2,4-5,7,11,14-15,20H,3,6,8-10,12-13,24H2/t20-/m1/s1
InChIKeyIGPSYSVSSUJQNA-HXUWFJFHSA-N
MW431.57 g/mol
LogP3.92
Rot. Bonds3

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

(4R)-8-(8-quinolin-4-ylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine (PubChem CID 139427829) has the molecular formula C23H25N7S and a molecular weight of 431.57 g/mol. Its IUPAC name is (4R)-8-(8-quinolin-4-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-quinolin-4-ylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine
PubChem CID139427829
Molecular FormulaC23H25N7S
Molecular Weight431.57 g/mol
Exact Mass431.19
IUPAC Name(4R)-8-(8-quinolin-4-ylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine
SMILESN[C@@H]1CCCC12CCN(c1ncc(Sc3ccnc4ccccc34)c3nncn13)CC2
InChIInChI=1S/C23H25N7S/c24-20-6-3-8-23(20)9-12-29(13-10-23)22-26-14-19(21-28-27-15-30(21)22)31-18-7-11-25-17-5-2-1-4-16(17)18/h1-2,4-5,7,11,14-15,20H,3,6,8-10,12-13,24H2/t20-/m1/s1
InChIKeyIGPSYSVSSUJQNA-HXUWFJFHSA-N
XLogP3.92
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sgx-523
CID 24779724
4-(6-(4-(1-Piperazinyl)phenyl)pyrazolo(1,5-a)pyrimidin-3-yl)quinoline
CID 25195294
1-(4-Piperidylmethyl)-3-(3-quinolyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 68263732
1-isopropyl-3-(quinolin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905200
1-(2-([1,2,4]Triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl)piperidin-4-amine
CID 46178825
N-(1-methylpiperidin-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-amine
CID 71537208
1-[6-[[6-(1-Methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine
CID 71538898
6-(6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-ylthio)quinoline
CID 86696267
6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-piperidin-4-ylquinolin-3-amine
CID 89443347
6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(3S)-pyrrolidin-3-yl]quinolin-3-amine
CID 89445572
4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 117603102
2-[1-(1-methylpyrazolo[3,4-b]pyridin-5-yl)ethenyl]-10H-phenothiazine
CID 168279917

Frequently Asked Questions

What is the IUPAC name of (4R)-8-(8-quinolin-4-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-quinolin-4-ylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine (CID 139427829) is (4R)-8-(8-quinolin-4-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-quinolin-4-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-quinolin-4-ylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine is N[C@@H]1CCCC12CCN(c1ncc(Sc3ccnc4ccccc34)c3nncn13)CC2.
What is the InChIKey of (4R)-8-(8-quinolin-4-ylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine?
The InChIKey is IGPSYSVSSUJQNA-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25N7S/c24-20-6-3-8-23(20)9-12-29(13-10-23)22-26-14-19(21-28-27-15-30(21)22)31-18-7-11-25-17-5-2-1-4-16(17)18/h1-2,4-5,7,11,14-15,20H,3,6,8-10,12-13,24H2/t20-/m1/s1.
What are the key properties of (4R)-8-(8-quinolin-4-ylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine?
(4R)-8-(8-quinolin-4-ylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine has a molecular weight of 431.57 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-(8-quinolin-4-ylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 139427829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).