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

C20H25N7S — CID 139427396

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

(4R)-8-[8-[(2-methyl-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine (PubChem CID 139427396) has the molecular formula C20H25N7S and a molecular weight of 395.54 g/mol. Its IUPAC name is (4R)-8-[8-[(2-methyl-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-methyl-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
• PubChem CID: 139427396
• Molecular Formula: C20H25N7S
• Molecular Weight: 395.54 g/mol
• Exact Mass: 395.19
• IUPAC Name: (4R)-8-[8-[(2-methyl-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
• SMILES: Cc1ncccc1Sc1cnc(N2CCC3(CCC[C@H]3N)CC2)n2ncnc12
• InChI: InChI=1S/C20H25N7S/c1-14-15(4-3-9-22-14)28-16-12-23-19(27-18(16)24-13-25-27)26-10-7-20(8-11-26)6-2-5-17(20)21/h3-4,9,12-13,17H,2,5-8,10-11,21H2,1H3/t17-/m1/s1
• InChIKey: IRMHSCKECFFHKL-QGZVFWFLSA-N
• XLogP: 3.08
• 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	395.54
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R)-8-[8-[(2-methyl-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-methyl-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine (CID 139427396) is (4R)-8-[8-[(2-methyl-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-methyl-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-methyl-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine is Cc1ncccc1Sc1cnc(N2CCC3(CCC[C@H]3N)CC2)n2ncnc12.

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

The InChIKey is IRMHSCKECFFHKL-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H25N7S/c1-14-15(4-3-9-22-14)28-16-12-23-19(27-18(16)24-13-25-27)26-10-7-20(8-11-26)6-2-5-17(20)21/h3-4,9,12-13,17H,2,5-8,10-11,21H2,1H3/t17-/m1/s1.

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

(4R)-8-[8-[(2-methyl-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 395.54 g/mol, XLogP of 3.08, 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-methyl-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 139427396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).