(11R)-3-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecan-11-amine

C21H24Cl2N6S — CID 151600041

IUPAC(11R)-3-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecan-11-amine
SMILESN[C@@H]1CCCCC12CCN(c1ncc(Sc3cccc(Cl)c3Cl)c3nncn13)CC2
InChIInChI=1S/C21H24Cl2N6S/c22-14-4-3-5-15(18(14)23)30-16-12-25-20(29-13-26-27-19(16)29)28-10-8-21(9-11-28)7-2-1-6-17(21)24/h3-5,12-13,17H,1-2,6-11,24H2/t17-/m1/s1
InChIKeyQKHGNJNNINECCW-QGZVFWFLSA-N
MW463.44 g/mol
LogP5.07
Rot. Bonds3

About (11R)-3-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecan-11-amine

(11R)-3-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecan-11-amine (PubChem CID 151600041) has the molecular formula C21H24Cl2N6S and a molecular weight of 463.44 g/mol. Its IUPAC name is (11R)-3-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecan-11-amine.

Molecular Properties

Compound Name(11R)-3-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecan-11-amine
PubChem CID151600041
Molecular FormulaC21H24Cl2N6S
Molecular Weight463.44 g/mol
Exact Mass462.12
IUPAC Name(11R)-3-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecan-11-amine
SMILESN[C@@H]1CCCCC12CCN(c1ncc(Sc3cccc(Cl)c3Cl)c3nncn13)CC2
InChIInChI=1S/C21H24Cl2N6S/c22-14-4-3-5-15(18(14)23)30-16-12-25-20(29-13-26-27-19(16)29)28-10-8-21(9-11-28)7-2-1-6-17(21)24/h3-5,12-13,17H,1-2,6-11,24H2/t17-/m1/s1
InChIKeyQKHGNJNNINECCW-QGZVFWFLSA-N
XLogP5.07
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.44
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (11R)-3-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecan-11-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (11R)-3-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecan-11-amine?
The IUPAC name of (11R)-3-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecan-11-amine (CID 151600041) is (11R)-3-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecan-11-amine.
What is the SMILES notation for (11R)-3-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecan-11-amine?
The canonical SMILES for (11R)-3-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecan-11-amine is N[C@@H]1CCCCC12CCN(c1ncc(Sc3cccc(Cl)c3Cl)c3nncn13)CC2.
What is the InChIKey of (11R)-3-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecan-11-amine?
The InChIKey is QKHGNJNNINECCW-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24Cl2N6S/c22-14-4-3-5-15(18(14)23)30-16-12-25-20(29-13-26-27-19(16)29)28-10-8-21(9-11-28)7-2-1-6-17(21)24/h3-5,12-13,17H,1-2,6-11,24H2/t17-/m1/s1.
What are the key properties of (11R)-3-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecan-11-amine?
(11R)-3-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecan-11-amine has a molecular weight of 463.44 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-3-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecan-11-amine is sourced from PubChem (CID 151600041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).