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

C23H30N6S — CID 139427355

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

(4R)-8-[8-(2-propan-2-ylphenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine (PubChem CID 139427355) has the molecular formula C23H30N6S and a molecular weight of 422.60 g/mol. Its IUPAC name is (4R)-8-[8-(2-propan-2-ylphenyl)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-propan-2-ylphenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
• PubChem CID: 139427355
• Molecular Formula: C23H30N6S
• Molecular Weight: 422.60 g/mol
• Exact Mass: 422.23
• IUPAC Name: (4R)-8-[8-(2-propan-2-ylphenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
• SMILES: CC(C)c1ccccc1Sc1cnc(N2CCC3(CCC[C@H]3N)CC2)n2cnnc12
• InChI: InChI=1S/C23H30N6S/c1-16(2)17-6-3-4-7-18(17)30-19-14-25-22(29-15-26-27-21(19)29)28-12-10-23(11-13-28)9-5-8-20(23)24/h3-4,6-7,14-16,20H,5,8-13,24H2,1-2H3/t20-/m1/s1
• InChIKey: KLOCMICSYVASJK-HXUWFJFHSA-N
• XLogP: 4.50
• TPSA: 72.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.60
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R)-8-[8-(2-propan-2-ylphenyl)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-propan-2-ylphenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine (CID 139427355) is (4R)-8-[8-(2-propan-2-ylphenyl)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-propan-2-ylphenyl)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-propan-2-ylphenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine is CC(C)c1ccccc1Sc1cnc(N2CCC3(CCC[C@H]3N)CC2)n2cnnc12.

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

The InChIKey is KLOCMICSYVASJK-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H30N6S/c1-16(2)17-6-3-4-7-18(17)30-19-14-25-22(29-15-26-27-21(19)29)28-12-10-23(11-13-28)9-5-8-20(23)24/h3-4,6-7,14-16,20H,5,8-13,24H2,1-2H3/t20-/m1/s1.

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

(4R)-8-[8-(2-propan-2-ylphenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine has a molecular weight of 422.60 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-8-[8-(2-propan-2-ylphenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 139427355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).