2-[(1S)-5-[3-[(5-bromopyrimidin-2-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid

C20H24BrN3O3 — CID 67018678

IUPAC2-[(1S)-5-[3-[(5-bromopyrimidin-2-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid
SMILESCCC(C(=O)O)[C@@H]1CCc2cc(OCCCNc3ncc(Br)cn3)ccc21
InChIInChI=1S/C20H24BrN3O3/c1-2-16(19(25)26)18-6-4-13-10-15(5-7-17(13)18)27-9-3-8-22-20-23-11-14(21)12-24-20/h5,7,10-12,16,18H,2-4,6,8-9H2,1H3,(H,25,26)(H,22,23,24)/t16?,18-/m0/s1
InChIKeyWDLIOCMRTHAVOC-DAFXYXGESA-N
MW434.33 g/mol
LogP4.26
Rot. Bonds9

About 2-[(1S)-5-[3-[(5-bromopyrimidin-2-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid

2-[(1S)-5-[3-[(5-bromopyrimidin-2-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid (PubChem CID 67018678) has the molecular formula C20H24BrN3O3 and a molecular weight of 434.33 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[(5-bromopyrimidin-2-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[(1S)-5-[3-[(5-bromopyrimidin-2-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid
PubChem CID67018678
Molecular FormulaC20H24BrN3O3
Molecular Weight434.33 g/mol
Exact Mass433.10
IUPAC Name2-[(1S)-5-[3-[(5-bromopyrimidin-2-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid
SMILESCCC(C(=O)O)[C@@H]1CCc2cc(OCCCNc3ncc(Br)cn3)ccc21
InChIInChI=1S/C20H24BrN3O3/c1-2-16(19(25)26)18-6-4-13-10-15(5-7-17(13)18)27-9-3-8-22-20-23-11-14(21)12-24-20/h5,7,10-12,16,18H,2-4,6,8-9H2,1H3,(H,25,26)(H,22,23,24)/t16?,18-/m0/s1
InChIKeyWDLIOCMRTHAVOC-DAFXYXGESA-N
XLogP4.26
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(1S)-5-[3-[(5-bromopyrimidin-2-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid 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 2-[(1S)-5-[3-[(5-bromopyrimidin-2-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid?
The IUPAC name of 2-[(1S)-5-[3-[(5-bromopyrimidin-2-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid (CID 67018678) is 2-[(1S)-5-[3-[(5-bromopyrimidin-2-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid.
What is the SMILES notation for 2-[(1S)-5-[3-[(5-bromopyrimidin-2-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid?
The canonical SMILES for 2-[(1S)-5-[3-[(5-bromopyrimidin-2-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid is CCC(C(=O)O)[C@@H]1CCc2cc(OCCCNc3ncc(Br)cn3)ccc21.
What is the InChIKey of 2-[(1S)-5-[3-[(5-bromopyrimidin-2-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid?
The InChIKey is WDLIOCMRTHAVOC-DAFXYXGESA-N. The full InChI is InChI=1S/C20H24BrN3O3/c1-2-16(19(25)26)18-6-4-13-10-15(5-7-17(13)18)27-9-3-8-22-20-23-11-14(21)12-24-20/h5,7,10-12,16,18H,2-4,6,8-9H2,1H3,(H,25,26)(H,22,23,24)/t16?,18-/m0/s1.
What are the key properties of 2-[(1S)-5-[3-[(5-bromopyrimidin-2-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid?
2-[(1S)-5-[3-[(5-bromopyrimidin-2-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid has a molecular weight of 434.33 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[3-[(5-bromopyrimidin-2-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid is sourced from PubChem (CID 67018678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).