7-bromo-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]imidazo[2,1-f][1,2,4]triazin-4-amine

C19H19BrF2N8O — CID 156846788

IUPAC7-bromo-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]imidazo[2,1-f][1,2,4]triazin-4-amine
SMILESC[C@@H]1CN(c2nc(NCc3nc4c(F)c(F)ccc4[nH]3)c3ncc(Br)n3n2)C[C@H](C)O1
InChIInChI=1S/C19H19BrF2N8O/c1-9-7-29(8-10(2)31-9)19-27-17(18-24-5-13(20)30(18)28-19)23-6-14-25-12-4-3-11(21)15(22)16(12)26-14/h3-5,9-10H,6-8H2,1-2H3,(H,25,26)(H,23,27,28)/t9-,10+
InChIKeyTXVHRQZOCMXPEP-AOOOYVTPSA-N
MW493.32 g/mol
LogP3.27
Rot. Bonds4

About 7-bromo-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]imidazo[2,1-f][1,2,4]triazin-4-amine

7-bromo-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]imidazo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 156846788) has the molecular formula C19H19BrF2N8O and a molecular weight of 493.32 g/mol. Its IUPAC name is 7-bromo-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]imidazo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name7-bromo-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]imidazo[2,1-f][1,2,4]triazin-4-amine
PubChem CID156846788
Molecular FormulaC19H19BrF2N8O
Molecular Weight493.32 g/mol
Exact Mass492.08
IUPAC Name7-bromo-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]imidazo[2,1-f][1,2,4]triazin-4-amine
SMILESC[C@@H]1CN(c2nc(NCc3nc4c(F)c(F)ccc4[nH]3)c3ncc(Br)n3n2)C[C@H](C)O1
InChIInChI=1S/C19H19BrF2N8O/c1-9-7-29(8-10(2)31-9)19-27-17(18-24-5-13(20)30(18)28-19)23-6-14-25-12-4-3-11(21)15(22)16(12)26-14/h3-5,9-10H,6-8H2,1-2H3,(H,25,26)(H,23,27,28)/t9-,10+
InChIKeyTXVHRQZOCMXPEP-AOOOYVTPSA-N
XLogP3.27
TPSA96.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.32
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]imidazo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 7-bromo-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]imidazo[2,1-f][1,2,4]triazin-4-amine (CID 156846788) is 7-bromo-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]imidazo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 7-bromo-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]imidazo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 7-bromo-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]imidazo[2,1-f][1,2,4]triazin-4-amine is C[C@@H]1CN(c2nc(NCc3nc4c(F)c(F)ccc4[nH]3)c3ncc(Br)n3n2)C[C@H](C)O1.
What is the InChIKey of 7-bromo-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]imidazo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is TXVHRQZOCMXPEP-AOOOYVTPSA-N. The full InChI is InChI=1S/C19H19BrF2N8O/c1-9-7-29(8-10(2)31-9)19-27-17(18-24-5-13(20)30(18)28-19)23-6-14-25-12-4-3-11(21)15(22)16(12)26-14/h3-5,9-10H,6-8H2,1-2H3,(H,25,26)(H,23,27,28)/t9-,10+.
What are the key properties of 7-bromo-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]imidazo[2,1-f][1,2,4]triazin-4-amine?
7-bromo-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]imidazo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 493.32 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]imidazo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 156846788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).