8-(2,6-dimethyl-1-methylsulfanylpiperidin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

C22H27FN6OS — CID 138516155

IUPAC8-(2,6-dimethyl-1-methylsulfanylpiperidin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCSN1C(C)CC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1C
InChIInChI=1S/C22H27FN6OS/c1-13-8-15(9-14(2)29(13)31-3)17-10-24-22(28-12-26-27-21(17)28)25-11-18-16-6-7-30-20(16)5-4-19(18)23/h4-5,10,12-15H,6-9,11H2,1-3H3,(H,24,25)
InChIKeyWGKFDBNEZAVRCN-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.04
Rot. Bonds5

About 8-(2,6-dimethyl-1-methylsulfanylpiperidin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

8-(2,6-dimethyl-1-methylsulfanylpiperidin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 138516155) has the molecular formula C22H27FN6OS and a molecular weight of 442.56 g/mol. Its IUPAC name is 8-(2,6-dimethyl-1-methylsulfanylpiperidin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound Name8-(2,6-dimethyl-1-methylsulfanylpiperidin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID138516155
Molecular FormulaC22H27FN6OS
Molecular Weight442.56 g/mol
Exact Mass442.20
IUPAC Name8-(2,6-dimethyl-1-methylsulfanylpiperidin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCSN1C(C)CC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1C
InChIInChI=1S/C22H27FN6OS/c1-13-8-15(9-14(2)29(13)31-3)17-10-24-22(28-12-26-27-21(17)28)25-11-18-16-6-7-30-20(16)5-4-19(18)23/h4-5,10,12-15H,6-9,11H2,1-3H3,(H,24,25)
InChIKeyWGKFDBNEZAVRCN-UHFFFAOYSA-N
XLogP4.04
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 8-(2,6-dimethyl-1-methylsulfanylpiperidin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-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 8-(2,6-dimethyl-1-methylsulfanylpiperidin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of 8-(2,6-dimethyl-1-methylsulfanylpiperidin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 138516155) is 8-(2,6-dimethyl-1-methylsulfanylpiperidin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for 8-(2,6-dimethyl-1-methylsulfanylpiperidin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for 8-(2,6-dimethyl-1-methylsulfanylpiperidin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is CSN1C(C)CC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1C.
What is the InChIKey of 8-(2,6-dimethyl-1-methylsulfanylpiperidin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is WGKFDBNEZAVRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6OS/c1-13-8-15(9-14(2)29(13)31-3)17-10-24-22(28-12-26-27-21(17)28)25-11-18-16-6-7-30-20(16)5-4-19(18)23/h4-5,10,12-15H,6-9,11H2,1-3H3,(H,24,25).
What are the key properties of 8-(2,6-dimethyl-1-methylsulfanylpiperidin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
8-(2,6-dimethyl-1-methylsulfanylpiperidin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 442.56 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-dimethyl-1-methylsulfanylpiperidin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 138516155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).