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

C20H22Cl2N6S — CID 139427435

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

(4R)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine (PubChem CID 139427435) has the molecular formula C20H22Cl2N6S and a molecular weight of 449.41 g/mol. Its IUPAC name is (4R)-8-[8-(2,3-dichlorophenyl)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-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
• PubChem CID: 139427435
• Molecular Formula: C20H22Cl2N6S
• Molecular Weight: 449.41 g/mol
• Exact Mass: 448.10
• IUPAC Name: (4R)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
• SMILES: N[C@@H]1CCCC12CCN(c1ncc(Sc3cccc(Cl)c3Cl)c3nncn13)CC2
• InChI: InChI=1S/C20H22Cl2N6S/c21-13-3-1-4-14(17(13)22)29-15-11-24-19(28-12-25-26-18(15)28)27-9-7-20(8-10-27)6-2-5-16(20)23/h1,3-4,11-12,16H,2,5-10,23H2/t16-/m1/s1
• InChIKey: RJBFNASVGGFQEJ-MRXNPFEDSA-N
• XLogP: 4.68
• TPSA: 72.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.41
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R)-8-[8-(2,3-dichlorophenyl)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-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine (CID 139427435) is (4R)-8-[8-(2,3-dichlorophenyl)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-dichlorophenyl)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-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine is N[C@@H]1CCCC12CCN(c1ncc(Sc3cccc(Cl)c3Cl)c3nncn13)CC2.

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

The InChIKey is RJBFNASVGGFQEJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22Cl2N6S/c21-13-3-1-4-14(17(13)22)29-15-11-24-19(28-12-25-26-18(15)28)27-9-7-20(8-10-27)6-2-5-16(20)23/h1,3-4,11-12,16H,2,5-10,23H2/t16-/m1/s1.

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

(4R)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine has a molecular weight of 449.41 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 139427435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).