2-(dimethylamino)-1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone

C26H33FN6O2 — CID 158625782

IUPAC2-(dimethylamino)-1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone
SMILESCC1CC(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC(C)N1C(=O)CN(C)C
InChIInChI=1S/C26H33FN6O2/c1-16-11-18(12-17(2)33(16)25(34)14-31(3)4)21-13-28-24(32-15-29-30-26(21)32)8-5-19-20-9-10-35-23(20)7-6-22(19)27/h6-7,13,15-18H,5,8-12,14H2,1-4H3
InChIKeyQWUFOCJNUMLAIX-UHFFFAOYSA-N
MW480.59 g/mol
LogP3.03
Rot. Bonds6

About 2-(dimethylamino)-1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone

2-(dimethylamino)-1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone (PubChem CID 158625782) has the molecular formula C26H33FN6O2 and a molecular weight of 480.59 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone
PubChem CID158625782
Molecular FormulaC26H33FN6O2
Molecular Weight480.59 g/mol
Exact Mass480.26
IUPAC Name2-(dimethylamino)-1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone
SMILESCC1CC(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC(C)N1C(=O)CN(C)C
InChIInChI=1S/C26H33FN6O2/c1-16-11-18(12-17(2)33(16)25(34)14-31(3)4)21-13-28-24(32-15-29-30-26(21)32)8-5-19-20-9-10-35-23(20)7-6-22(19)27/h6-7,13,15-18H,5,8-12,14H2,1-4H3
InChIKeyQWUFOCJNUMLAIX-UHFFFAOYSA-N
XLogP3.03
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(dimethylamino)-1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone with MolForge

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Related Compounds

8-(2,6-dimethyloxan-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine
CID 157188086
8-(6-cyclopropyl-3-pyridinyl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine
CID 147662626
2-(diethylamino)-1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 158959306
8-(6-ethyl-4-fluoro-3-pyridinyl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine
CID 148950124
[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone
CID 157228559
[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 138516077
[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-(oxetan-3-yl)methanone
CID 138516073
1-[(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-2-pyrrolidin-1-ylethanone
CID 138516195
[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 138516047
5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-7-methyl-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidine
CID 152812250
8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-thiopyran 1,1-dioxide
CID 160665706
8-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 121412531

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-(dimethylamino)-1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone (CID 158625782) is 2-(dimethylamino)-1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(dimethylamino)-1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-(dimethylamino)-1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone is CC1CC(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC(C)N1C(=O)CN(C)C.
What is the InChIKey of 2-(dimethylamino)-1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone?
The InChIKey is QWUFOCJNUMLAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN6O2/c1-16-11-18(12-17(2)33(16)25(34)14-31(3)4)21-13-28-24(32-15-29-30-26(21)32)8-5-19-20-9-10-35-23(20)7-6-22(19)27/h6-7,13,15-18H,5,8-12,14H2,1-4H3.
What are the key properties of 2-(dimethylamino)-1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone?
2-(dimethylamino)-1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone has a molecular weight of 480.59 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 158625782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).