2,4-difluoro-3-[1-[6-(4-methylpiperazin-1-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]imidazo[1,5-a]pyridin-6-yl]aniline

C31H37F2N7OSi — CID 164594054

IUPAC2,4-difluoro-3-[1-[6-(4-methylpiperazin-1-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]imidazo[1,5-a]pyridin-6-yl]aniline
SMILESCN1CCN(c2ccc3nc(-c4ncn5cc(-c6c(F)ccc(N)c6F)ccc45)n(COCC[Si](C)(C)C)c3c2)CC1
InChIInChI=1S/C31H37F2N7OSi/c1-37-11-13-38(14-12-37)22-6-9-25-27(17-22)40(20-41-15-16-42(2,3)4)31(36-25)30-26-10-5-21(18-39(26)19-35-30)28-23(32)7-8-24(34)29(28)33/h5-10,17-19H,11-16,20,34H2,1-4H3
InChIKeyBFZMQSGTAIKEKS-UHFFFAOYSA-N
MW589.77 g/mol
LogP5.94
Rot. Bonds8

About 2,4-difluoro-3-[1-[6-(4-methylpiperazin-1-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]imidazo[1,5-a]pyridin-6-yl]aniline

2,4-difluoro-3-[1-[6-(4-methylpiperazin-1-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]imidazo[1,5-a]pyridin-6-yl]aniline (PubChem CID 164594054) has the molecular formula C31H37F2N7OSi and a molecular weight of 589.77 g/mol. Its IUPAC name is 2,4-difluoro-3-[1-[6-(4-methylpiperazin-1-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]imidazo[1,5-a]pyridin-6-yl]aniline.

Molecular Properties

Compound Name2,4-difluoro-3-[1-[6-(4-methylpiperazin-1-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]imidazo[1,5-a]pyridin-6-yl]aniline
PubChem CID164594054
Molecular FormulaC31H37F2N7OSi
Molecular Weight589.77 g/mol
Exact Mass589.28
IUPAC Name2,4-difluoro-3-[1-[6-(4-methylpiperazin-1-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]imidazo[1,5-a]pyridin-6-yl]aniline
SMILESCN1CCN(c2ccc3nc(-c4ncn5cc(-c6c(F)ccc(N)c6F)ccc45)n(COCC[Si](C)(C)C)c3c2)CC1
InChIInChI=1S/C31H37F2N7OSi/c1-37-11-13-38(14-12-37)22-6-9-25-27(17-22)40(20-41-15-16-42(2,3)4)31(36-25)30-26-10-5-21(18-39(26)19-35-30)28-23(32)7-8-24(34)29(28)33/h5-10,17-19H,11-16,20,34H2,1-4H3
InChIKeyBFZMQSGTAIKEKS-UHFFFAOYSA-N
XLogP5.94
TPSA76.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.77
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2,4-difluoro-3-[1-[6-(4-methylpiperazin-1-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]imidazo[1,5-a]pyridin-6-yl]phenyl]-5-fluoro-2-methoxy-N-methylpyridine-3-sulfonamide
CID 164594671
N-[2,4-difluoro-3-[1-[5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]imidazo[1,5-a]pyridin-6-yl]phenyl]-5-fluoro-2-methylpyridine-3-sulfonamide
CID 164594867
2,4-difluoro-3-(1-methylimidazo[1,5-a]pyridin-6-yl)aniline
CID 164594272
N-[3-[1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]imidazo[1,5-a]pyridin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
CID 164594213
2-[[2-(6-bromoimidazo[1,5-a]pyridin-1-yl)-5-methylimidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 164594746
dimethyl-[2-[[6-(4-methylpiperazin-1-yl)benzimidazol-1-yl]methoxy]ethyl]-propan-2-ylsilane
CID 90084296
trimethyl-[2-[[2-methyl-5-[7-[2-methyl-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1,1-dioxo-1,2,7-thiadiazepan-2-yl]benzimidazol-1-yl]methoxy]ethyl]silane
CID 59539148
3-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)-5H-pyrazolo[4,3-c]pyridin-6-one
CID 140850879
(2-bromo-4-pyridinyl)-[6-[4-(dimethylamino)piperidin-1-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methanone
CID 87342961
2-[[2-(6-bromo-5-fluoroimidazo[1,5-a]pyridin-1-yl)-4-chloroimidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 164594211
2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-6-(4-methylpiperazin-1-yl)quinazoline
CID 138958586
3-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)-5H-indazol-6-one
CID 158465034

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-3-[1-[6-(4-methylpiperazin-1-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]imidazo[1,5-a]pyridin-6-yl]aniline?
The IUPAC name of 2,4-difluoro-3-[1-[6-(4-methylpiperazin-1-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]imidazo[1,5-a]pyridin-6-yl]aniline (CID 164594054) is 2,4-difluoro-3-[1-[6-(4-methylpiperazin-1-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]imidazo[1,5-a]pyridin-6-yl]aniline.
What is the SMILES notation for 2,4-difluoro-3-[1-[6-(4-methylpiperazin-1-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]imidazo[1,5-a]pyridin-6-yl]aniline?
The canonical SMILES for 2,4-difluoro-3-[1-[6-(4-methylpiperazin-1-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]imidazo[1,5-a]pyridin-6-yl]aniline is CN1CCN(c2ccc3nc(-c4ncn5cc(-c6c(F)ccc(N)c6F)ccc45)n(COCC[Si](C)(C)C)c3c2)CC1.
What is the InChIKey of 2,4-difluoro-3-[1-[6-(4-methylpiperazin-1-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]imidazo[1,5-a]pyridin-6-yl]aniline?
The InChIKey is BFZMQSGTAIKEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N7OSi/c1-37-11-13-38(14-12-37)22-6-9-25-27(17-22)40(20-41-15-16-42(2,3)4)31(36-25)30-26-10-5-21(18-39(26)19-35-30)28-23(32)7-8-24(34)29(28)33/h5-10,17-19H,11-16,20,34H2,1-4H3.
What are the key properties of 2,4-difluoro-3-[1-[6-(4-methylpiperazin-1-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]imidazo[1,5-a]pyridin-6-yl]aniline?
2,4-difluoro-3-[1-[6-(4-methylpiperazin-1-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]imidazo[1,5-a]pyridin-6-yl]aniline has a molecular weight of 589.77 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-3-[1-[6-(4-methylpiperazin-1-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]imidazo[1,5-a]pyridin-6-yl]aniline is sourced from PubChem (CID 164594054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).