2-[3-(6-chloropyrimidin-4-yl)-6-fluoro-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-methyliminoprop-1-en-1-amine;2-[6-fluoro-3-(6-methylpyrimidin-4-yl)-1H-isoindol-5-yl]-3-methyliminoprop-1-en-1-amine

C38H42ClF2N11OSi — CID 159770812

IUPAC2-[3-(6-chloropyrimidin-4-yl)-6-fluoro-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-methyliminoprop-1-en-1-amine;2-[6-fluoro-3-(6-methylpyrimidin-4-yl)-1H-isoindol-5-yl]-3-methyliminoprop-1-en-1-amine
SMILESC/N=C/C(=CN)c1cc2c(-c3cc(Cl)ncn3)n(COCC[Si](C)(C)C)nc2cc1F.C/N=C/C(=CN)c1cc2c(cc1F)CN=C2c1cc(C)ncn1
InChIInChI=1S/C21H26ClFN6OSi.C17H16FN5/c1-25-11-14(10-24)15-7-16-18(8-17(15)23)28-29(13-30-5-6-31(2,3)4)21(16)19-9-20(22)27-12-26-19;1-10-3-16(23-9-22-10)17-14-5-13(12(6-19)7-20-2)15(18)4-11(14)8-21-17/h7-12H,5-6,13,24H2,1-4H3;3-7,9H,8,19H2,1-2H3/b14-10?,25-11+;12-6?,20-7+
InChIKeyXRRYXTKQTVQIBF-VKPUBNJFSA-N
MW770.37 g/mol
LogP6.87
Rot. Bonds11

About 2-[3-(6-chloropyrimidin-4-yl)-6-fluoro-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-methyliminoprop-1-en-1-amine;2-[6-fluoro-3-(6-methylpyrimidin-4-yl)-1H-isoindol-5-yl]-3-methyliminoprop-1-en-1-amine

2-[3-(6-chloropyrimidin-4-yl)-6-fluoro-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-methyliminoprop-1-en-1-amine;2-[6-fluoro-3-(6-methylpyrimidin-4-yl)-1H-isoindol-5-yl]-3-methyliminoprop-1-en-1-amine (PubChem CID 159770812) has the molecular formula C38H42ClF2N11OSi and a molecular weight of 770.37 g/mol. Its IUPAC name is 2-[3-(6-chloropyrimidin-4-yl)-6-fluoro-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-methyliminoprop-1-en-1-amine;2-[6-fluoro-3-(6-methylpyrimidin-4-yl)-1H-isoindol-5-yl]-3-methyliminoprop-1-en-1-amine.

Molecular Properties

Compound Name2-[3-(6-chloropyrimidin-4-yl)-6-fluoro-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-methyliminoprop-1-en-1-amine;2-[6-fluoro-3-(6-methylpyrimidin-4-yl)-1H-isoindol-5-yl]-3-methyliminoprop-1-en-1-amine
PubChem CID159770812
Molecular FormulaC38H42ClF2N11OSi
Molecular Weight770.37 g/mol
Exact Mass769.30
IUPAC Name2-[3-(6-chloropyrimidin-4-yl)-6-fluoro-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-methyliminoprop-1-en-1-amine;2-[6-fluoro-3-(6-methylpyrimidin-4-yl)-1H-isoindol-5-yl]-3-methyliminoprop-1-en-1-amine
SMILESC/N=C/C(=CN)c1cc2c(-c3cc(Cl)ncn3)n(COCC[Si](C)(C)C)nc2cc1F.C/N=C/C(=CN)c1cc2c(cc1F)CN=C2c1cc(C)ncn1
InChIInChI=1S/C21H26ClFN6OSi.C17H16FN5/c1-25-11-14(10-24)15-7-16-18(8-17(15)23)28-29(13-30-5-6-31(2,3)4)21(16)19-9-20(22)27-12-26-19;1-10-3-16(23-9-22-10)17-14-5-13(12(6-19)7-20-2)15(18)4-11(14)8-21-17/h7-12H,5-6,13,24H2,1-4H3;3-7,9H,8,19H2,1-2H3/b14-10?,25-11+;12-6?,20-7+
InChIKeyXRRYXTKQTVQIBF-VKPUBNJFSA-N
XLogP6.87
TPSA167.73 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.37
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[3-(6-chloropyrimidin-4-yl)-6-fluoro-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-methyliminoprop-1-en-1-amine;2-[6-fluoro-3-(6-methylpyrimidin-4-yl)-1H-isoindol-5-yl]-3-methyliminoprop-1-en-1-amine with MolForge

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Related Compounds

2-[[3-(6-Chloropyrimidin-4-yl)-6-fluoro-5-(1-methylpyrazol-4-yl)indazol-2-yl]methoxy]ethyl-trimethylsilane
CID 90398391
2-[[3-[6-(4,4-Difluoropiperidin-1-yl)pyrimidin-4-yl]-5-pyridin-3-ylindazol-2-yl]methoxy]ethyl-trimethylsilane
CID 90398677
2-[[5-[7-Chloro-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-7-methylindazol-1-yl]methoxy]ethyl-trimethylsilane
CID 140866018
2-[[3-(6-chloropyrimidin-4-yl)-5-methylindazol-2-yl]methoxy]ethyl-trimethylsilane;4,4-difluoropiperidine;2-[[3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-methylindazol-2-yl]methoxy]ethyl-trimethylsilane;2-[[3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-pyridin-3-ylindazol-2-yl]methoxy]ethyl-trimethylsilane;3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-isoindole;pyridin-3-ylboronic acid;hydrochloride
CID 158089964
2-[3-(6-Chloropyrimidin-4-yl)-6-fluoro-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-methyliminoprop-1-en-1-amine
CID 159770814
N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-1-(2-trimethylsilylethoxymethyl)indazol-7-amine
CID 171661127
2-[[3-(2,5-Dichloropyrimidin-4-yl)-5-fluoroindazol-1-yl]methoxy]ethyl-trimethylsilane
CID 171839779
2-[[5-(3,5-Difluorophenyl)-3-[6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]indazol-1-yl]methoxy]ethyl-trimethylsilane
CID 176219809
2-[[3-(6-Chloropyrimidin-4-yl)-5-pyrazin-2-ylindazol-2-yl]methoxy]ethyl-trimethylsilane
CID 90398618
2-[[3-(6-Chloropyrimidin-4-yl)-5-pyridin-3-ylindazol-2-yl]methoxy]ethyl-trimethylsilane
CID 90398667
(Z)-2-[3-(6-chloropyrimidin-4-yl)-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-methylprop-1-ene-1,3-diamine
CID 90400075
2-[[3-(6-Chloropyrimidin-4-yl)-5-methylindazol-2-yl]methoxy]ethyl-trimethylsilane
CID 158089966

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-chloropyrimidin-4-yl)-6-fluoro-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-methyliminoprop-1-en-1-amine;2-[6-fluoro-3-(6-methylpyrimidin-4-yl)-1H-isoindol-5-yl]-3-methyliminoprop-1-en-1-amine?
The IUPAC name of 2-[3-(6-chloropyrimidin-4-yl)-6-fluoro-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-methyliminoprop-1-en-1-amine;2-[6-fluoro-3-(6-methylpyrimidin-4-yl)-1H-isoindol-5-yl]-3-methyliminoprop-1-en-1-amine (CID 159770812) is 2-[3-(6-chloropyrimidin-4-yl)-6-fluoro-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-methyliminoprop-1-en-1-amine;2-[6-fluoro-3-(6-methylpyrimidin-4-yl)-1H-isoindol-5-yl]-3-methyliminoprop-1-en-1-amine.
What is the SMILES notation for 2-[3-(6-chloropyrimidin-4-yl)-6-fluoro-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-methyliminoprop-1-en-1-amine;2-[6-fluoro-3-(6-methylpyrimidin-4-yl)-1H-isoindol-5-yl]-3-methyliminoprop-1-en-1-amine?
The canonical SMILES for 2-[3-(6-chloropyrimidin-4-yl)-6-fluoro-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-methyliminoprop-1-en-1-amine;2-[6-fluoro-3-(6-methylpyrimidin-4-yl)-1H-isoindol-5-yl]-3-methyliminoprop-1-en-1-amine is C/N=C/C(=CN)c1cc2c(-c3cc(Cl)ncn3)n(COCC[Si](C)(C)C)nc2cc1F.C/N=C/C(=CN)c1cc2c(cc1F)CN=C2c1cc(C)ncn1.
What is the InChIKey of 2-[3-(6-chloropyrimidin-4-yl)-6-fluoro-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-methyliminoprop-1-en-1-amine;2-[6-fluoro-3-(6-methylpyrimidin-4-yl)-1H-isoindol-5-yl]-3-methyliminoprop-1-en-1-amine?
The InChIKey is XRRYXTKQTVQIBF-VKPUBNJFSA-N. The full InChI is InChI=1S/C21H26ClFN6OSi.C17H16FN5/c1-25-11-14(10-24)15-7-16-18(8-17(15)23)28-29(13-30-5-6-31(2,3)4)21(16)19-9-20(22)27-12-26-19;1-10-3-16(23-9-22-10)17-14-5-13(12(6-19)7-20-2)15(18)4-11(14)8-21-17/h7-12H,5-6,13,24H2,1-4H3;3-7,9H,8,19H2,1-2H3/b14-10?,25-11+;12-6?,20-7+.
What are the key properties of 2-[3-(6-chloropyrimidin-4-yl)-6-fluoro-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-methyliminoprop-1-en-1-amine;2-[6-fluoro-3-(6-methylpyrimidin-4-yl)-1H-isoindol-5-yl]-3-methyliminoprop-1-en-1-amine?
2-[3-(6-chloropyrimidin-4-yl)-6-fluoro-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-methyliminoprop-1-en-1-amine;2-[6-fluoro-3-(6-methylpyrimidin-4-yl)-1H-isoindol-5-yl]-3-methyliminoprop-1-en-1-amine has a molecular weight of 770.37 g/mol, XLogP of 6.87, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-chloropyrimidin-4-yl)-6-fluoro-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-methyliminoprop-1-en-1-amine;2-[6-fluoro-3-(6-methylpyrimidin-4-yl)-1H-isoindol-5-yl]-3-methyliminoprop-1-en-1-amine is sourced from PubChem (CID 159770812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).