(4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine

C19H22Cl2N8S — CID 139427388

About (4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine

(4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine (PubChem CID 139427388) has the molecular formula C19H22Cl2N8S and a molecular weight of 465.41 g/mol. Its IUPAC name is (4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

• Compound Name: (4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
• PubChem CID: 139427388
• Molecular Formula: C19H22Cl2N8S
• Molecular Weight: 465.41 g/mol
• Exact Mass: 464.11
• IUPAC Name: (4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
• SMILES: Nc1cc(Sc2cnc(N3CCC4(CCC[C@H]4N)CC3)n3ncnc23)c(Cl)c(Cl)n1
• InChI: InChI=1S/C19H22Cl2N8S/c20-15-11(8-14(23)27-16(15)21)30-12-9-24-18(29-17(12)25-10-26-29)28-6-4-19(5-7-28)3-1-2-13(19)22/h8-10,13H,1-7,22H2,(H2,23,27)/t13-/m1/s1
• InChIKey: CKKFUXYLBFLHMP-CYBMUJFWSA-N
• XLogP: 3.66
• TPSA: 111.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.41
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine?

The IUPAC name of (4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine (CID 139427388) is (4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[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-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine?

The canonical SMILES for (4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine is Nc1cc(Sc2cnc(N3CCC4(CCC[C@H]4N)CC3)n3ncnc23)c(Cl)c(Cl)n1.

What is the InChIKey of (4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine?

The InChIKey is CKKFUXYLBFLHMP-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H22Cl2N8S/c20-15-11(8-14(23)27-16(15)21)30-12-9-24-18(29-17(12)25-10-26-29)28-6-4-19(5-7-28)3-1-2-13(19)22/h8-10,13H,1-7,22H2,(H2,23,27)/t13-/m1/s1.

What are the key properties of (4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine?

(4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine has a molecular weight of 465.41 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 139427388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).