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(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

Data last refreshed: (MolForge compound catalog, from PubChem)

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

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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).

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