10-[2-[4-[6-fluoro-3-methyl-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]piperazin-1-yl]ethyl]-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

C31H40FN13OSi — CID 58834773

IUPAC10-[2-[4-[6-fluoro-3-methyl-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]piperazin-1-yl]ethyl]-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESCc1nccnc1-c1nc2c3cnn(CCN4CCN(c5cc6c(C)nn(COCC[Si](C)(C)C)c6cc5F)CC4)c3nc(N)n2n1
InChIInChI=1S/C31H40FN13OSi/c1-20-22-16-26(24(32)17-25(22)44(39-20)19-46-14-15-47(3,4)5)42-11-8-41(9-12-42)10-13-43-29-23(18-36-43)30-37-28(40-45(30)31(33)38-29)27-21(2)34-6-7-35-27/h6-7,16-18H,8-15,19H2,1-5H3,(H2,33,38)
InChIKeyNRHBAHLZIVHIIO-UHFFFAOYSA-N
MW657.84 g/mol
LogP3.75
Rot. Bonds10

About 10-[2-[4-[6-fluoro-3-methyl-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]piperazin-1-yl]ethyl]-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

10-[2-[4-[6-fluoro-3-methyl-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]piperazin-1-yl]ethyl]-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (PubChem CID 58834773) has the molecular formula C31H40FN13OSi and a molecular weight of 657.84 g/mol. Its IUPAC name is 10-[2-[4-[6-fluoro-3-methyl-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]piperazin-1-yl]ethyl]-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.

Molecular Properties

Compound Name10-[2-[4-[6-fluoro-3-methyl-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]piperazin-1-yl]ethyl]-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
PubChem CID58834773
Molecular FormulaC31H40FN13OSi
Molecular Weight657.84 g/mol
Exact Mass657.32
IUPAC Name10-[2-[4-[6-fluoro-3-methyl-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]piperazin-1-yl]ethyl]-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESCc1nccnc1-c1nc2c3cnn(CCN4CCN(c5cc6c(C)nn(COCC[Si](C)(C)C)c6cc5F)CC4)c3nc(N)n2n1
InChIInChI=1S/C31H40FN13OSi/c1-20-22-16-26(24(32)17-25(22)44(39-20)19-46-14-15-47(3,4)5)42-11-8-41(9-12-42)10-13-43-29-23(18-36-43)30-37-28(40-45(30)31(33)38-29)27-21(2)34-6-7-35-27/h6-7,16-18H,8-15,19H2,1-5H3,(H2,33,38)
InChIKeyNRHBAHLZIVHIIO-UHFFFAOYSA-N
XLogP3.75
TPSA146.23 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.84
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 10-[2-[4-[6-fluoro-3-methyl-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]piperazin-1-yl]ethyl]-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[2-[4-[6-fluoro-3-methyl-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]piperazin-1-yl]ethyl]-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The IUPAC name of 10-[2-[4-[6-fluoro-3-methyl-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]piperazin-1-yl]ethyl]-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (CID 58834773) is 10-[2-[4-[6-fluoro-3-methyl-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]piperazin-1-yl]ethyl]-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.
What is the SMILES notation for 10-[2-[4-[6-fluoro-3-methyl-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]piperazin-1-yl]ethyl]-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The canonical SMILES for 10-[2-[4-[6-fluoro-3-methyl-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]piperazin-1-yl]ethyl]-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is Cc1nccnc1-c1nc2c3cnn(CCN4CCN(c5cc6c(C)nn(COCC[Si](C)(C)C)c6cc5F)CC4)c3nc(N)n2n1.
What is the InChIKey of 10-[2-[4-[6-fluoro-3-methyl-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]piperazin-1-yl]ethyl]-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The InChIKey is NRHBAHLZIVHIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN13OSi/c1-20-22-16-26(24(32)17-25(22)44(39-20)19-46-14-15-47(3,4)5)42-11-8-41(9-12-42)10-13-43-29-23(18-36-43)30-37-28(40-45(30)31(33)38-29)27-21(2)34-6-7-35-27/h6-7,16-18H,8-15,19H2,1-5H3,(H2,33,38).
What are the key properties of 10-[2-[4-[6-fluoro-3-methyl-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]piperazin-1-yl]ethyl]-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
10-[2-[4-[6-fluoro-3-methyl-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]piperazin-1-yl]ethyl]-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine has a molecular weight of 657.84 g/mol, XLogP of 3.75, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[4-[6-fluoro-3-methyl-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]piperazin-1-yl]ethyl]-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is sourced from PubChem (CID 58834773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).