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

C26H31FN6O2 — CID 158959306

IUPAC2-(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
SMILESCCN(CC)CC(=O)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C26H31FN6O2/c1-3-31(4-2)16-25(34)32-12-9-18(10-13-32)21-15-28-24(33-17-29-30-26(21)33)8-5-19-20-11-14-35-23(20)7-6-22(19)27/h6-7,9,15,17H,3-5,8,10-14,16H2,1-2H3
InChIKeyYRDFJIXILHXLEC-UHFFFAOYSA-N
MW478.57 g/mol
LogP2.94
Rot. Bonds8

About 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

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 (PubChem CID 158959306) has the molecular formula C26H31FN6O2 and a molecular weight of 478.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID158959306
Molecular FormulaC26H31FN6O2
Molecular Weight478.57 g/mol
Exact Mass478.25
IUPAC Name2-(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
SMILESCCN(CC)CC(=O)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C26H31FN6O2/c1-3-31(4-2)16-25(34)32-12-9-18(10-13-32)21-15-28-24(33-17-29-30-26(21)33)8-5-19-20-11-14-35-23(20)7-6-22(19)27/h6-7,9,15,17H,3-5,8,10-14,16H2,1-2H3
InChIKeyYRDFJIXILHXLEC-UHFFFAOYSA-N
XLogP2.94
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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

Launch Full Analysis

Related Compounds

Mak-683
CID 121412508
US9580437, Example 11
CID 121432925
1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 168270399
US9580437, Example 44
CID 121412518
US9580437, Example 16
CID 121432827
US9580437, Example 17
CID 121432828
US9580437, Example 57
CID 121432869
US9580437, Example 167
CID 121432883
5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine
CID 156340532
1-[5-[(5-Fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]pyrrolidin-2-one
CID 156340534
N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3-methoxypropanamide
CID 156340639
US9580437, Example 1
CID 121412478

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)CC(=O)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.
What is the InChIKey of 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?
The InChIKey is YRDFJIXILHXLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O2/c1-3-31(4-2)16-25(34)32-12-9-18(10-13-32)21-15-28-24(33-17-29-30-26(21)33)8-5-19-20-11-14-35-23(20)7-6-22(19)27/h6-7,9,15,17H,3-5,8,10-14,16H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 478.57 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158959306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).