[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]methanamine

C25H36N4O3Si — CID 58382194

IUPAC[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]methanamine
SMILESCCc1c(-c2ccc(C3(C)OCCO3)cc2)n(COCC[Si](C)(C)C)c2ncc(CN)nc12
InChIInChI=1S/C25H36N4O3Si/c1-6-21-22-24(27-16-20(15-26)28-22)29(17-30-13-14-33(3,4)5)23(21)18-7-9-19(10-8-18)25(2)31-11-12-32-25/h7-10,16H,6,11-15,17,26H2,1-5H3
InChIKeyVVYCMRDECGGKAJ-UHFFFAOYSA-N
MW468.67 g/mol
LogP4.65
Rot. Bonds9

About [7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]methanamine

[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]methanamine (PubChem CID 58382194) has the molecular formula C25H36N4O3Si and a molecular weight of 468.67 g/mol. Its IUPAC name is [7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]methanamine.

Molecular Properties

Compound Name[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]methanamine
PubChem CID58382194
Molecular FormulaC25H36N4O3Si
Molecular Weight468.67 g/mol
Exact Mass468.26
IUPAC Name[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]methanamine
SMILESCCc1c(-c2ccc(C3(C)OCCO3)cc2)n(COCC[Si](C)(C)C)c2ncc(CN)nc12
InChIInChI=1S/C25H36N4O3Si/c1-6-21-22-24(27-16-20(15-26)28-22)29(17-30-13-14-33(3,4)5)23(21)18-7-9-19(10-8-18)25(2)31-11-12-32-25/h7-10,16H,6,11-15,17,26H2,1-5H3
InChIKeyVVYCMRDECGGKAJ-UHFFFAOYSA-N
XLogP4.65
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.67
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]methanamine?
The IUPAC name of [7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]methanamine (CID 58382194) is [7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]methanamine.
What is the SMILES notation for [7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]methanamine?
The canonical SMILES for [7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]methanamine is CCc1c(-c2ccc(C3(C)OCCO3)cc2)n(COCC[Si](C)(C)C)c2ncc(CN)nc12.
What is the InChIKey of [7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]methanamine?
The InChIKey is VVYCMRDECGGKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3Si/c1-6-21-22-24(27-16-20(15-26)28-22)29(17-30-13-14-33(3,4)5)23(21)18-7-9-19(10-8-18)25(2)31-11-12-32-25/h7-10,16H,6,11-15,17,26H2,1-5H3.
What are the key properties of [7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]methanamine?
[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]methanamine has a molecular weight of 468.67 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]methanamine is sourced from PubChem (CID 58382194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).