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

C21H24Cl2N6S — CID 139427460

IUPAC(4R)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine
SMILESCC1C[C@@H](N)C2(CCN(c3ncc(Sc4cccc(Cl)c4Cl)c4nncn34)CC2)C1
InChIInChI=1S/C21H24Cl2N6S/c1-13-9-17(24)21(10-13)5-7-28(8-6-21)20-25-11-16(19-27-26-12-29(19)20)30-15-4-2-3-14(22)18(15)23/h2-4,11-13,17H,5-10,24H2,1H3/t13?,17-/m1/s1
InChIKeyKUMGVXFSXPHOHS-LRHAYUFXSA-N
MW463.44 g/mol
LogP4.93
Rot. Bonds3

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

(4R)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine (PubChem CID 139427460) has the molecular formula C21H24Cl2N6S and a molecular weight of 463.44 g/mol. Its IUPAC name is (4R)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-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]-2-methyl-8-azaspiro[4.5]decan-4-amine
PubChem CID139427460
Molecular FormulaC21H24Cl2N6S
Molecular Weight463.44 g/mol
Exact Mass462.12
IUPAC Name(4R)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine
SMILESCC1C[C@@H](N)C2(CCN(c3ncc(Sc4cccc(Cl)c4Cl)c4nncn34)CC2)C1
InChIInChI=1S/C21H24Cl2N6S/c1-13-9-17(24)21(10-13)5-7-28(8-6-21)20-25-11-16(19-27-26-12-29(19)20)30-15-4-2-3-14(22)18(15)23/h2-4,11-13,17H,5-10,24H2,1H3/t13?,17-/m1/s1
InChIKeyKUMGVXFSXPHOHS-LRHAYUFXSA-N
XLogP4.93
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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]-2-methyl-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]-2-methyl-8-azaspiro[4.5]decan-4-amine (CID 139427460) is (4R)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-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]-2-methyl-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]-2-methyl-8-azaspiro[4.5]decan-4-amine is CC1C[C@@H](N)C2(CCN(c3ncc(Sc4cccc(Cl)c4Cl)c4nncn34)CC2)C1.
What is the InChIKey of (4R)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine?
The InChIKey is KUMGVXFSXPHOHS-LRHAYUFXSA-N. The full InChI is InChI=1S/C21H24Cl2N6S/c1-13-9-17(24)21(10-13)5-7-28(8-6-21)20-25-11-16(19-27-26-12-29(19)20)30-15-4-2-3-14(22)18(15)23/h2-4,11-13,17H,5-10,24H2,1H3/t13?,17-/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]-2-methyl-8-azaspiro[4.5]decan-4-amine?
(4R)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine has a molecular weight of 463.44 g/mol, XLogP of 4.93, 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]-2-methyl-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 139427460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).