2-[[13-chloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane

C21H22ClF2N5OSi — CID 171630215

IUPAC2-[[13-chloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1ncc2c1-c1cc(Cl)ncc1N=C(c1c(F)cccc1F)N2
InChIInChI=1S/C21H22ClF2N5OSi/c1-31(2,3)8-7-30-12-29-20-13-9-18(22)25-10-16(13)27-21(28-17(20)11-26-29)19-14(23)5-4-6-15(19)24/h4-6,9-11H,7-8,12H2,1-3H3,(H,27,28)
InChIKeyAPWYPPFVVLPJEY-UHFFFAOYSA-N
MW461.98 g/mol
LogP5.69
Rot. Bonds6

About 2-[[13-chloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane

2-[[13-chloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane (PubChem CID 171630215) has the molecular formula C21H22ClF2N5OSi and a molecular weight of 461.98 g/mol. Its IUPAC name is 2-[[13-chloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[13-chloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane
PubChem CID171630215
Molecular FormulaC21H22ClF2N5OSi
Molecular Weight461.98 g/mol
Exact Mass461.13
IUPAC Name2-[[13-chloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1ncc2c1-c1cc(Cl)ncc1N=C(c1c(F)cccc1F)N2
InChIInChI=1S/C21H22ClF2N5OSi/c1-31(2,3)8-7-30-12-29-20-13-9-18(22)25-10-16(13)27-21(28-17(20)11-26-29)19-14(23)5-4-6-15(19)24/h4-6,9-11H,7-8,12H2,1-3H3,(H,27,28)
InChIKeyAPWYPPFVVLPJEY-UHFFFAOYSA-N
XLogP5.69
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.98
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(S)-6-Chloro-N-[1-(4-fluorophenyl)ethyl]-4-(1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-pyrazol-4-yl)pyridine-2-amine
CID 86659386
4-[3-(2-chlorophenyl)-4-(1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-imidazol-2-yl)-1H-pyrazol-1-yl]-2-fluoro-5-methylpyridine
CID 86688652
6-chloro-N-[1-(4-fluorophenyl)ethyl]-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyridin-2-amine
CID 87234941
(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-1,6-dihydropyrimidin-1-yl]-9-methyl-3-{[2-(trimethylsilyl)ethoxy]methyl}-3,4,7,15-tetraazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 131747035
2-[[5-Chloro-3-(2-fluoro-4-pyridinyl)pyrazolo[3,4-c]pyridin-2-yl]methoxy]ethyl-trimethylsilane
CID 140800631
13-Chloro-8-(2,6-difluorophenyl)-3-(oxan-2-yl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene
CID 163404767
13-Chloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene
CID 166043279
8-(3-Chloro-2,6-difluorophenyl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene
CID 166043300
6-[3,5-dimethyl-1-[[2-(trimethylsilyl)ethoxy]methyl]-1H-pyrazol-4-yl]-5-fluoro-3-Pyridinamine
CID 167527695
6-chloro-4-(1,4-dimethylpyrazol-5-yl)-3-fluoro-N-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]pyridin-2-amine
CID 167528995
11-Chloro-8-(2,6-difluorophenyl)-13-(trifluoromethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene
CID 170547188
13-Chloro-8-(2-chloro-6-fluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene
CID 170547191

Frequently Asked Questions

What is the IUPAC name of 2-[[13-chloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[13-chloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane (CID 171630215) is 2-[[13-chloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[13-chloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[13-chloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1ncc2c1-c1cc(Cl)ncc1N=C(c1c(F)cccc1F)N2.
What is the InChIKey of 2-[[13-chloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is APWYPPFVVLPJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N5OSi/c1-31(2,3)8-7-30-12-29-20-13-9-18(22)25-10-16(13)27-21(28-17(20)11-26-29)19-14(23)5-4-6-15(19)24/h4-6,9-11H,7-8,12H2,1-3H3,(H,27,28).
What are the key properties of 2-[[13-chloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane?
2-[[13-chloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 461.98 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[13-chloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 171630215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).