1-[6-[2-[2-[4-[[4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]methyl]-1-methylpyrrol-3-yl]ethoxy]-4-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,N-dimethylmethanamine

C45H51FN12O2 — CID 170275378

IUPAC1-[6-[2-[2-[4-[[4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]methyl]-1-methylpyrrol-3-yl]ethoxy]-4-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,N-dimethylmethanamine
SMILESCc1nn(C)c(C)c1CCOc1cc(Cc2cn(C)cc2CCOc2cc(F)ccc2-c2ccc3nnc(CN(C)C)n3c2)ccc1-c1cn2c(CN(C)C)nnc2cn1
InChIInChI=1S/C45H51FN12O2/c1-29-36(30(2)56(8)52-29)16-18-60-40-20-31(9-12-38(40)39-26-58-43(22-47-39)49-51-45(58)28-54(5)6)19-34-24-55(7)23-32(34)15-17-59-41-21-35(46)11-13-37(41)33-10-14-42-48-50-44(27-53(3)4)57(42)25-33/h9-14,20-26H,15-19,27-28H2,1-8H3
InChIKeyYPGQMADUYQAGGA-UHFFFAOYSA-N
MW810.98 g/mol
LogP6.29
Rot. Bonds16

About 1-[6-[2-[2-[4-[[4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]methyl]-1-methylpyrrol-3-yl]ethoxy]-4-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,N-dimethylmethanamine

1-[6-[2-[2-[4-[[4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]methyl]-1-methylpyrrol-3-yl]ethoxy]-4-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,N-dimethylmethanamine (PubChem CID 170275378) has the molecular formula C45H51FN12O2 and a molecular weight of 810.98 g/mol. Its IUPAC name is 1-[6-[2-[2-[4-[[4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]methyl]-1-methylpyrrol-3-yl]ethoxy]-4-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[6-[2-[2-[4-[[4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]methyl]-1-methylpyrrol-3-yl]ethoxy]-4-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,N-dimethylmethanamine
PubChem CID170275378
Molecular FormulaC45H51FN12O2
Molecular Weight810.98 g/mol
Exact Mass810.42
IUPAC Name1-[6-[2-[2-[4-[[4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]methyl]-1-methylpyrrol-3-yl]ethoxy]-4-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,N-dimethylmethanamine
SMILESCc1nn(C)c(C)c1CCOc1cc(Cc2cn(C)cc2CCOc2cc(F)ccc2-c2ccc3nnc(CN(C)C)n3c2)ccc1-c1cn2c(CN(C)C)nnc2cn1
InChIInChI=1S/C45H51FN12O2/c1-29-36(30(2)56(8)52-29)16-18-60-40-20-31(9-12-38(40)39-26-58-43(22-47-39)49-51-45(58)28-54(5)6)19-34-24-55(7)23-32(34)15-17-59-41-21-35(46)11-13-37(41)33-10-14-42-48-50-44(27-53(3)4)57(42)25-33/h9-14,20-26H,15-19,27-28H2,1-8H3
InChIKeyYPGQMADUYQAGGA-UHFFFAOYSA-N
XLogP6.29
TPSA120.96 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.98
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 1-[6-[2-[2-[4-[[4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]methyl]-1-methylpyrrol-3-yl]ethoxy]-4-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,N-dimethylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Mak-683
CID 121412508
Methyl substituted pyrazole, 27
CID 23648674
Mbm-55
CID 137636872
3-(4-fluoro-3-methoxyphenyl)-7-(2-methyl-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879520
2-(5-Methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-9-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
CID 58204873
5-Fluoro-4-[[[8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile
CID 156022749
5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine
CID 162368300
US11091495, Example 228
CID 152324986
4-[2-[3-[3-[(4-Fluorophenyl)methyl]triazolo[4,5-b]pyrazin-5-yl]phenoxy]ethyl]morpholine
CID 11259074
3-(3-methoxyphenyl)-7-(4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879518
3-(4-fluoro-3-methoxyphenyl)-7-(4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879519
1-(2,3-dihydro-benzofuran-5-ylmethyl)-6-(1-methyl-1H-pyrazol-4-yl)-1H-[1,2,3]triazolo[4,5-b]pyrazine
CID 59341790

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[2-[4-[[4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]methyl]-1-methylpyrrol-3-yl]ethoxy]-4-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[6-[2-[2-[4-[[4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]methyl]-1-methylpyrrol-3-yl]ethoxy]-4-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,N-dimethylmethanamine (CID 170275378) is 1-[6-[2-[2-[4-[[4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]methyl]-1-methylpyrrol-3-yl]ethoxy]-4-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[6-[2-[2-[4-[[4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]methyl]-1-methylpyrrol-3-yl]ethoxy]-4-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[6-[2-[2-[4-[[4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]methyl]-1-methylpyrrol-3-yl]ethoxy]-4-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,N-dimethylmethanamine is Cc1nn(C)c(C)c1CCOc1cc(Cc2cn(C)cc2CCOc2cc(F)ccc2-c2ccc3nnc(CN(C)C)n3c2)ccc1-c1cn2c(CN(C)C)nnc2cn1.
What is the InChIKey of 1-[6-[2-[2-[4-[[4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]methyl]-1-methylpyrrol-3-yl]ethoxy]-4-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,N-dimethylmethanamine?
The InChIKey is YPGQMADUYQAGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51FN12O2/c1-29-36(30(2)56(8)52-29)16-18-60-40-20-31(9-12-38(40)39-26-58-43(22-47-39)49-51-45(58)28-54(5)6)19-34-24-55(7)23-32(34)15-17-59-41-21-35(46)11-13-37(41)33-10-14-42-48-50-44(27-53(3)4)57(42)25-33/h9-14,20-26H,15-19,27-28H2,1-8H3.
What are the key properties of 1-[6-[2-[2-[4-[[4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]methyl]-1-methylpyrrol-3-yl]ethoxy]-4-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,N-dimethylmethanamine?
1-[6-[2-[2-[4-[[4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]methyl]-1-methylpyrrol-3-yl]ethoxy]-4-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,N-dimethylmethanamine has a molecular weight of 810.98 g/mol, XLogP of 6.29, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[2-[4-[[4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]methyl]-1-methylpyrrol-3-yl]ethoxy]-4-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 170275378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).