5-bromo-6-(2-fluoro-3-isocyanophenyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine

C34H27BrFN7O2 — CID 153317622

IUPAC5-bromo-6-(2-fluoro-3-isocyanophenyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine
SMILES[C-]#[N+]c1cccc(-c2nc(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)c3nc(Cc4ccccn4)nn3c2Br)c1F
InChIInChI=1S/C34H27BrFN7O2/c1-37-28-9-6-8-27(30(28)36)31-32(35)43-34(39-29(41-43)19-24-7-4-5-18-38-24)33(40-31)42(20-22-10-14-25(44-2)15-11-22)21-23-12-16-26(45-3)17-13-23/h4-18H,19-21H2,2-3H3
InChIKeyIGCMCMONAGXINJ-UHFFFAOYSA-N
MW664.54 g/mol
LogP7.45
Rot. Bonds10

About 5-bromo-6-(2-fluoro-3-isocyanophenyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine

5-bromo-6-(2-fluoro-3-isocyanophenyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine (PubChem CID 153317622) has the molecular formula C34H27BrFN7O2 and a molecular weight of 664.54 g/mol. Its IUPAC name is 5-bromo-6-(2-fluoro-3-isocyanophenyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine.

Molecular Properties

Compound Name5-bromo-6-(2-fluoro-3-isocyanophenyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine
PubChem CID153317622
Molecular FormulaC34H27BrFN7O2
Molecular Weight664.54 g/mol
Exact Mass663.14
IUPAC Name5-bromo-6-(2-fluoro-3-isocyanophenyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine
SMILES[C-]#[N+]c1cccc(-c2nc(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)c3nc(Cc4ccccn4)nn3c2Br)c1F
InChIInChI=1S/C34H27BrFN7O2/c1-37-28-9-6-8-27(30(28)36)31-32(35)43-34(39-29(41-43)19-24-7-4-5-18-38-24)33(40-31)42(20-22-10-14-25(44-2)15-11-22)21-23-12-16-26(45-3)17-13-23/h4-18H,19-21H2,2-3H3
InChIKeyIGCMCMONAGXINJ-UHFFFAOYSA-N
XLogP7.45
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.54
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-bromo-6-(2-fluoro-3-isocyanophenyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine with MolForge

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Related Compounds

3,6-Bis(4-propan-2-yloxyphenyl)imidazo[1,2-b]pyridazine
CID 134179384
Lmtk3-IN-1
CID 138454301
4-[2-[4-[3-[(4-Fluorophenyl)methyl]triazolo[4,5-b]pyrazin-5-yl]phenoxy]ethyl]morpholine
CID 11419123
2-(4-Bromo-phenyl)-1-(4-methoxy-benzyl)-1H-imidazo[1,2-a]pyridin-4-ylium
CID 12005561
2-(3-Methoxyphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine
CID 25144373
N-(4-(4-methylpiperazin-1-yl)benzyl)-3-(4-(trifluoromethoxy)phenyl)imidazo[1,2-b]pyridazin-6-amine
CID 44530412
3-(3,4-Dimethoxy-phenyl)-6-(3-pyridyl)imidazo [1,2-b]pyridazine
CID 90670245
3-(3,4-Dimethoxy-phenyl)-6-(3-fluorophenyl) imidazo[1,2-b]pyridazine
CID 126673196
2-[5-(2-fluorophenyl)-7-methylimidazo[5,1-f][1,2,4]triazin-4-yl]-8-methoxy-3,4-dihydro-1H-2,7-naphthyridine
CID 91799434
N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 44530406
N-[(4-methoxyphenyl)methyl]-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine
CID 46742341
6-(4-Fluorophenyl)-3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine
CID 70677253

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(2-fluoro-3-isocyanophenyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine?
The IUPAC name of 5-bromo-6-(2-fluoro-3-isocyanophenyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine (CID 153317622) is 5-bromo-6-(2-fluoro-3-isocyanophenyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine.
What is the SMILES notation for 5-bromo-6-(2-fluoro-3-isocyanophenyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine?
The canonical SMILES for 5-bromo-6-(2-fluoro-3-isocyanophenyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine is [C-]#[N+]c1cccc(-c2nc(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)c3nc(Cc4ccccn4)nn3c2Br)c1F.
What is the InChIKey of 5-bromo-6-(2-fluoro-3-isocyanophenyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine?
The InChIKey is IGCMCMONAGXINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27BrFN7O2/c1-37-28-9-6-8-27(30(28)36)31-32(35)43-34(39-29(41-43)19-24-7-4-5-18-38-24)33(40-31)42(20-22-10-14-25(44-2)15-11-22)21-23-12-16-26(45-3)17-13-23/h4-18H,19-21H2,2-3H3.
What are the key properties of 5-bromo-6-(2-fluoro-3-isocyanophenyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine?
5-bromo-6-(2-fluoro-3-isocyanophenyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine has a molecular weight of 664.54 g/mol, XLogP of 7.45, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(2-fluoro-3-isocyanophenyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 153317622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).