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

C19H21Cl2N7S — CID 139427623

IUPAC(4R)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
SMILESN[C@@H]1CCCC12CCN(c1ncc(Sc3ccnc(Cl)c3Cl)c3nncn13)CC2
InChIInChI=1S/C19H21Cl2N7S/c20-15-12(3-7-23-16(15)21)29-13-10-24-18(28-11-25-26-17(13)28)27-8-5-19(6-9-27)4-1-2-14(19)22/h3,7,10-11,14H,1-2,4-6,8-9,22H2/t14-/m1/s1
InChIKeyPOSFHJVQTFYAFT-CQSZACIVSA-N
MW450.40 g/mol
LogP4.08
Rot. Bonds3

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

(4R)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine (PubChem CID 139427623) has the molecular formula C19H21Cl2N7S and a molecular weight of 450.40 g/mol. Its IUPAC name is (4R)-8-[8-[(2,3-dichloro-4-pyridinyl)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-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
PubChem CID139427623
Molecular FormulaC19H21Cl2N7S
Molecular Weight450.40 g/mol
Exact Mass449.10
IUPAC Name(4R)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
SMILESN[C@@H]1CCCC12CCN(c1ncc(Sc3ccnc(Cl)c3Cl)c3nncn13)CC2
InChIInChI=1S/C19H21Cl2N7S/c20-15-12(3-7-23-16(15)21)29-13-10-24-18(28-11-25-26-17(13)28)27-8-5-19(6-9-27)4-1-2-14(19)22/h3,7,10-11,14H,1-2,4-6,8-9,22H2/t14-/m1/s1
InChIKeyPOSFHJVQTFYAFT-CQSZACIVSA-N
XLogP4.08
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-8-[8-[(2,3-dichloro-4-pyridinyl)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-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine (CID 139427623) is (4R)-8-[8-[(2,3-dichloro-4-pyridinyl)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-[(2,3-dichloro-4-pyridinyl)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-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine is N[C@@H]1CCCC12CCN(c1ncc(Sc3ccnc(Cl)c3Cl)c3nncn13)CC2.
What is the InChIKey of (4R)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine?
The InChIKey is POSFHJVQTFYAFT-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21Cl2N7S/c20-15-12(3-7-23-16(15)21)29-13-10-24-18(28-11-25-26-17(13)28)27-8-5-19(6-9-27)4-1-2-14(19)22/h3,7,10-11,14H,1-2,4-6,8-9,22H2/t14-/m1/s1.
What are the key properties of (4R)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine?
(4R)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine has a molecular weight of 450.40 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 139427623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).