(4S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

C18H19Cl2N7OS — CID 139427357

IUPAC(4S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESN[C@@H]1COCC12CCN(c1ncc(Sc3ccnc(Cl)c3Cl)c3nncn13)CC2
InChIInChI=1S/C18H19Cl2N7OS/c19-14-11(1-4-22-15(14)20)29-12-7-23-17(27-10-24-25-16(12)27)26-5-2-18(3-6-26)9-28-8-13(18)21/h1,4,7,10,13H,2-3,5-6,8-9,21H2/t13-/m1/s1
InChIKeyFINASBQFFWBLOA-CYBMUJFWSA-N
MW452.37 g/mol
LogP2.92
Rot. Bonds3

About (4S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

(4S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 139427357) has the molecular formula C18H19Cl2N7OS and a molecular weight of 452.37 g/mol. Its IUPAC name is (4S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(4S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID139427357
Molecular FormulaC18H19Cl2N7OS
Molecular Weight452.37 g/mol
Exact Mass451.07
IUPAC Name(4S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESN[C@@H]1COCC12CCN(c1ncc(Sc3ccnc(Cl)c3Cl)c3nncn13)CC2
InChIInChI=1S/C18H19Cl2N7OS/c19-14-11(1-4-22-15(14)20)29-12-7-23-17(27-10-24-25-16(12)27)26-5-2-18(3-6-26)9-28-8-13(18)21/h1,4,7,10,13H,2-3,5-6,8-9,21H2/t13-/m1/s1
InChIKeyFINASBQFFWBLOA-CYBMUJFWSA-N
XLogP2.92
TPSA94.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (4S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (4S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 139427357) is (4S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (4S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (4S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is N[C@@H]1COCC12CCN(c1ncc(Sc3ccnc(Cl)c3Cl)c3nncn13)CC2.
What is the InChIKey of (4S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is FINASBQFFWBLOA-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19Cl2N7OS/c19-14-11(1-4-22-15(14)20)29-12-7-23-17(27-10-24-25-16(12)27)26-5-2-18(3-6-26)9-28-8-13(18)21/h1,4,7,10,13H,2-3,5-6,8-9,21H2/t13-/m1/s1.
What are the key properties of (4S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
(4S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 452.37 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 139427357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).