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

C20H24N6S — CID 139427717

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

IUPAC(4R)-8-(8-phenylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine
SMILESN[C@@H]1CCCC12CCN(c1ncc(Sc3ccccc3)c3ncnn13)CC2
InChIInChI=1S/C20H24N6S/c21-17-7-4-8-20(17)9-11-25(12-10-20)19-22-13-16(18-23-14-24-26(18)19)27-15-5-2-1-3-6-15/h1-3,5-6,13-14,17H,4,7-12,21H2/t17-/m1/s1
InChIKeyXLUSBRIOMYQZQA-QGZVFWFLSA-N
MW380.52 g/mol
LogP3.37
Rot. Bonds3

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

(4R)-8-(8-phenylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine (PubChem CID 139427717) has the molecular formula C20H24N6S and a molecular weight of 380.52 g/mol. Its IUPAC name is (4R)-8-(8-phenylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(4R)-8-(8-phenylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine
PubChem CID139427717
Molecular FormulaC20H24N6S
Molecular Weight380.52 g/mol
Exact Mass380.18
IUPAC Name(4R)-8-(8-phenylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine
SMILESN[C@@H]1CCCC12CCN(c1ncc(Sc3ccccc3)c3ncnn13)CC2
InChIInChI=1S/C20H24N6S/c21-17-7-4-8-20(17)9-11-25(12-10-20)19-22-13-16(18-23-14-24-26(18)19)27-15-5-2-1-3-6-15/h1-3,5-6,13-14,17H,4,7-12,21H2/t17-/m1/s1
InChIKeyXLUSBRIOMYQZQA-QGZVFWFLSA-N
XLogP3.37
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4R)-8-(8-phenylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (4R)-8-(8-phenylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine (CID 139427717) is (4R)-8-(8-phenylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (4R)-8-(8-phenylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (4R)-8-(8-phenylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine is N[C@@H]1CCCC12CCN(c1ncc(Sc3ccccc3)c3ncnn13)CC2.
What is the InChIKey of (4R)-8-(8-phenylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine?
The InChIKey is XLUSBRIOMYQZQA-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H24N6S/c21-17-7-4-8-20(17)9-11-25(12-10-20)19-22-13-16(18-23-14-24-26(18)19)27-15-5-2-1-3-6-15/h1-3,5-6,13-14,17H,4,7-12,21H2/t17-/m1/s1.
What are the key properties of (4R)-8-(8-phenylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine?
(4R)-8-(8-phenylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine has a molecular weight of 380.52 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-(8-phenylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 139427717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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