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

C19H22ClN7S — CID 139427393

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

(4R)-8-[8-[(2-chloro-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine (PubChem CID 139427393) has the molecular formula C19H22ClN7S and a molecular weight of 415.95 g/mol. Its IUPAC name is (4R)-8-[8-[(2-chloro-3-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-[(2-chloro-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
• PubChem CID: 139427393
• Molecular Formula: C19H22ClN7S
• Molecular Weight: 415.95 g/mol
• Exact Mass: 415.13
• IUPAC Name: (4R)-8-[8-[(2-chloro-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
• SMILES: N[C@@H]1CCCC12CCN(c1ncc(Sc3cccnc3Cl)c3ncnn13)CC2
• InChI: InChI=1S/C19H22ClN7S/c20-16-13(3-2-8-22-16)28-14-11-23-18(27-17(14)24-12-25-27)26-9-6-19(7-10-26)5-1-4-15(19)21/h2-3,8,11-12,15H,1,4-7,9-10,21H2/t15-/m1/s1
• InChIKey: SGOFWENDYZALRQ-OAHLLOKOSA-N
• XLogP: 3.42
• TPSA: 85.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.95
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(2-chloro-3-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-[(2-chloro-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine (CID 139427393) is (4R)-8-[8-[(2-chloro-3-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-[(2-chloro-3-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-[(2-chloro-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine is N[C@@H]1CCCC12CCN(c1ncc(Sc3cccnc3Cl)c3ncnn13)CC2.

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

The InChIKey is SGOFWENDYZALRQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H22ClN7S/c20-16-13(3-2-8-22-16)28-14-11-23-18(27-17(14)24-12-25-27)26-9-6-19(7-10-26)5-1-4-15(19)21/h2-3,8,11-12,15H,1,4-7,9-10,21H2/t15-/m1/s1.

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

(4R)-8-[8-[(2-chloro-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine has a molecular weight of 415.95 g/mol, XLogP of 3.42, 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-chloro-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 139427393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).