[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C26H26FN7O2 — CID 121432845

IUPAC[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3cnc(NCc4c(F)ccc5c4CCO5)n4cnnc34)cc2)CC1
InChIInChI=1S/C26H26FN7O2/c1-32-9-11-33(12-10-32)25(35)18-4-2-17(3-5-18)20-14-28-26(34-16-30-31-24(20)34)29-15-21-19-8-13-36-23(19)7-6-22(21)27/h2-7,14,16H,8-13,15H2,1H3,(H,28,29)
InChIKeyYHLPAOMAIKCDDI-UHFFFAOYSA-N
MW487.54 g/mol
LogP2.87
Rot. Bonds5

About [4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 121432845) has the molecular formula C26H26FN7O2 and a molecular weight of 487.54 g/mol. Its IUPAC name is [4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID121432845
Molecular FormulaC26H26FN7O2
Molecular Weight487.54 g/mol
Exact Mass487.21
IUPAC Name[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3cnc(NCc4c(F)ccc5c4CCO5)n4cnnc34)cc2)CC1
InChIInChI=1S/C26H26FN7O2/c1-32-9-11-33(12-10-32)25(35)18-4-2-17(3-5-18)20-14-28-26(34-16-30-31-24(20)34)29-15-21-19-8-13-36-23(19)7-6-22(21)27/h2-7,14,16H,8-13,15H2,1H3,(H,28,29)
InChIKeyYHLPAOMAIKCDDI-UHFFFAOYSA-N
XLogP2.87
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone 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 [4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 121432845) is [4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(-c3cnc(NCc4c(F)ccc5c4CCO5)n4cnnc34)cc2)CC1.
What is the InChIKey of [4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is YHLPAOMAIKCDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O2/c1-32-9-11-33(12-10-32)25(35)18-4-2-17(3-5-18)20-14-28-26(34-16-30-31-24(20)34)29-15-21-19-8-13-36-23(19)7-6-22(21)27/h2-7,14,16H,8-13,15H2,1H3,(H,28,29).
What are the key properties of [4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 487.54 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 121432845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).