7-bromo-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine

C19H21BrFN9 — CID 156846814

IUPAC7-bromo-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
SMILESC[C@@H]1CN(c2nc(NCc3nc4c(F)cccc4[nH]3)c3ncc(Br)n3n2)C[C@H](C)N1
InChIInChI=1S/C19H21BrFN9/c1-10-8-29(9-11(2)24-10)19-27-17(18-23-6-14(20)30(18)28-19)22-7-15-25-13-5-3-4-12(21)16(13)26-15/h3-6,10-11,24H,7-9H2,1-2H3,(H,25,26)(H,22,27,28)/t10-,11+
InChIKeyOQVRXLLRUNXCFB-PHIMTYICSA-N
MW474.34 g/mol
LogP2.70
Rot. Bonds4

About 7-bromo-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine

7-bromo-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 156846814) has the molecular formula C19H21BrFN9 and a molecular weight of 474.34 g/mol. Its IUPAC name is 7-bromo-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name7-bromo-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
PubChem CID156846814
Molecular FormulaC19H21BrFN9
Molecular Weight474.34 g/mol
Exact Mass473.11
IUPAC Name7-bromo-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
SMILESC[C@@H]1CN(c2nc(NCc3nc4c(F)cccc4[nH]3)c3ncc(Br)n3n2)C[C@H](C)N1
InChIInChI=1S/C19H21BrFN9/c1-10-8-29(9-11(2)24-10)19-27-17(18-23-6-14(20)30(18)28-19)22-7-15-25-13-5-3-4-12(21)16(13)26-15/h3-6,10-11,24H,7-9H2,1-2H3,(H,25,26)(H,22,27,28)/t10-,11+
InChIKeyOQVRXLLRUNXCFB-PHIMTYICSA-N
XLogP2.70
TPSA99.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.34
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 7-bromo-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine (CID 156846814) is 7-bromo-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 7-bromo-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 7-bromo-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine is C[C@@H]1CN(c2nc(NCc3nc4c(F)cccc4[nH]3)c3ncc(Br)n3n2)C[C@H](C)N1.
What is the InChIKey of 7-bromo-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is OQVRXLLRUNXCFB-PHIMTYICSA-N. The full InChI is InChI=1S/C19H21BrFN9/c1-10-8-29(9-11(2)24-10)19-27-17(18-23-6-14(20)30(18)28-19)22-7-15-25-13-5-3-4-12(21)16(13)26-15/h3-6,10-11,24H,7-9H2,1-2H3,(H,25,26)(H,22,27,28)/t10-,11+.
What are the key properties of 7-bromo-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine?
7-bromo-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 474.34 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 156846814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).