2-(diethylamino)-1-[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]ethanone

C25H32FN7O2 — CID 138516072

IUPAC2-(diethylamino)-1-[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]ethanone
SMILESCCN(CC)CC(=O)N1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C25H32FN7O2/c1-3-31(4-2)15-23(34)32-10-7-17(8-11-32)19-13-27-25(33-16-29-30-24(19)33)28-14-20-18-9-12-35-22(18)6-5-21(20)26/h5-6,13,16-17H,3-4,7-12,14-15H2,1-2H3,(H,27,28)
InChIKeyMFTBMJMQHVAJER-UHFFFAOYSA-N
MW481.58 g/mol
LogP2.86
Rot. Bonds8

About 2-(diethylamino)-1-[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]ethanone

2-(diethylamino)-1-[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]ethanone (PubChem CID 138516072) has the molecular formula C25H32FN7O2 and a molecular weight of 481.58 g/mol. Its IUPAC name is 2-(diethylamino)-1-[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]ethanone.

Molecular Properties

Compound Name2-(diethylamino)-1-[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]ethanone
PubChem CID138516072
Molecular FormulaC25H32FN7O2
Molecular Weight481.58 g/mol
Exact Mass481.26
IUPAC Name2-(diethylamino)-1-[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]ethanone
SMILESCCN(CC)CC(=O)N1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C25H32FN7O2/c1-3-31(4-2)15-23(34)32-10-7-17(8-11-32)19-13-27-25(33-16-29-30-24(19)33)28-14-20-18-9-12-35-22(18)6-5-21(20)26/h5-6,13,16-17H,3-4,7-12,14-15H2,1-2H3,(H,27,28)
InChIKeyMFTBMJMQHVAJER-UHFFFAOYSA-N
XLogP2.86
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(diethylamino)-1-[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]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-1-[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]ethanone?
The IUPAC name of 2-(diethylamino)-1-[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]ethanone (CID 138516072) is 2-(diethylamino)-1-[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]ethanone.
What is the SMILES notation for 2-(diethylamino)-1-[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]ethanone?
The canonical SMILES for 2-(diethylamino)-1-[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]ethanone is CCN(CC)CC(=O)N1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.
What is the InChIKey of 2-(diethylamino)-1-[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]ethanone?
The InChIKey is MFTBMJMQHVAJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN7O2/c1-3-31(4-2)15-23(34)32-10-7-17(8-11-32)19-13-27-25(33-16-29-30-24(19)33)28-14-20-18-9-12-35-22(18)6-5-21(20)26/h5-6,13,16-17H,3-4,7-12,14-15H2,1-2H3,(H,27,28).
What are the key properties of 2-(diethylamino)-1-[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]ethanone?
2-(diethylamino)-1-[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]ethanone has a molecular weight of 481.58 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-1-[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]ethanone is sourced from PubChem (CID 138516072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).