N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-fluoro-3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine

C20H17BrFN9O — CID 169273973

IUPACN-(5-bromo-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-fluoro-3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
SMILESFC1(c2cn[nH]n2)CN(c2nnc(-c3cnc(NC4Cc5ccc(Br)cc5C4)nc3)o2)C1
InChIInChI=1S/C20H17BrFN9O/c21-14-2-1-11-4-15(5-12(11)3-14)26-18-23-6-13(7-24-18)17-28-29-19(32-17)31-9-20(22,10-31)16-8-25-30-27-16/h1-3,6-8,15H,4-5,9-10H2,(H,23,24,26)(H,25,27,30)
InChIKeyUHSVKYUZJUQUGR-UHFFFAOYSA-N
MW498.32 g/mol
LogP2.67
Rot. Bonds5

About N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-fluoro-3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine

N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-fluoro-3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine (PubChem CID 169273973) has the molecular formula C20H17BrFN9O and a molecular weight of 498.32 g/mol. Its IUPAC name is N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-fluoro-3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(5-bromo-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-fluoro-3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
PubChem CID169273973
Molecular FormulaC20H17BrFN9O
Molecular Weight498.32 g/mol
Exact Mass497.07
IUPAC NameN-(5-bromo-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-fluoro-3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
SMILESFC1(c2cn[nH]n2)CN(c2nnc(-c3cnc(NC4Cc5ccc(Br)cc5C4)nc3)o2)C1
InChIInChI=1S/C20H17BrFN9O/c21-14-2-1-11-4-15(5-12(11)3-14)26-18-23-6-13(7-24-18)17-28-29-19(32-17)31-9-20(22,10-31)16-8-25-30-27-16/h1-3,6-8,15H,4-5,9-10H2,(H,23,24,26)(H,25,27,30)
InChIKeyUHSVKYUZJUQUGR-UHFFFAOYSA-N
XLogP2.67
TPSA121.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.32
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-fluoro-3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-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 N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-fluoro-3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine?
The IUPAC name of N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-fluoro-3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine (CID 169273973) is N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-fluoro-3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-fluoro-3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine?
The canonical SMILES for N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-fluoro-3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine is FC1(c2cn[nH]n2)CN(c2nnc(-c3cnc(NC4Cc5ccc(Br)cc5C4)nc3)o2)C1.
What is the InChIKey of N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-fluoro-3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine?
The InChIKey is UHSVKYUZJUQUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFN9O/c21-14-2-1-11-4-15(5-12(11)3-14)26-18-23-6-13(7-24-18)17-28-29-19(32-17)31-9-20(22,10-31)16-8-25-30-27-16/h1-3,6-8,15H,4-5,9-10H2,(H,23,24,26)(H,25,27,30).
What are the key properties of N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-fluoro-3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine?
N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-fluoro-3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine has a molecular weight of 498.32 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-fluoro-3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 169273973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).