methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[4-methyl-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazine-7-carboxylate

C23H27N5O4 — CID 126606010

IUPACmethyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[4-methyl-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazine-7-carboxylate
SMILES[H]/N=C(\c1cnc2c(n1)c(C(=O)OC)cn2COC(=O)C(C)(C)C)c1ccc(C)cc1NC
InChIInChI=1S/C23H27N5O4/c1-13-7-8-14(16(9-13)25-5)18(24)17-10-26-20-19(27-17)15(21(29)31-6)11-28(20)12-32-22(30)23(2,3)4/h7-11,24-25H,12H2,1-6H3/b24-18-
InChIKeyFUEFWIGSBZBZFI-MOHJPFBDSA-N
MW437.50 g/mol
LogP3.53
Rot. Bonds6

About methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[4-methyl-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazine-7-carboxylate

methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[4-methyl-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazine-7-carboxylate (PubChem CID 126606010) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[4-methyl-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[4-methyl-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazine-7-carboxylate
PubChem CID126606010
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Namemethyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[4-methyl-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazine-7-carboxylate
SMILES[H]/N=C(\c1cnc2c(n1)c(C(=O)OC)cn2COC(=O)C(C)(C)C)c1ccc(C)cc1NC
InChIInChI=1S/C23H27N5O4/c1-13-7-8-14(16(9-13)25-5)18(24)17-10-26-20-19(27-17)15(21(29)31-6)11-28(20)12-32-22(30)23(2,3)4/h7-11,24-25H,12H2,1-6H3/b24-18-
InChIKeyFUEFWIGSBZBZFI-MOHJPFBDSA-N
XLogP3.53
TPSA119.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[4-methyl-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazine-7-carboxylate?
The IUPAC name of methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[4-methyl-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazine-7-carboxylate (CID 126606010) is methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[4-methyl-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazine-7-carboxylate.
What is the SMILES notation for methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[4-methyl-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazine-7-carboxylate?
The canonical SMILES for methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[4-methyl-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazine-7-carboxylate is [H]/N=C(\c1cnc2c(n1)c(C(=O)OC)cn2COC(=O)C(C)(C)C)c1ccc(C)cc1NC.
What is the InChIKey of methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[4-methyl-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazine-7-carboxylate?
The InChIKey is FUEFWIGSBZBZFI-MOHJPFBDSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-13-7-8-14(16(9-13)25-5)18(24)17-10-26-20-19(27-17)15(21(29)31-6)11-28(20)12-32-22(30)23(2,3)4/h7-11,24-25H,12H2,1-6H3/b24-18-.
What are the key properties of methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[4-methyl-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazine-7-carboxylate?
methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[4-methyl-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazine-7-carboxylate has a molecular weight of 437.50 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[4-methyl-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazine-7-carboxylate is sourced from PubChem (CID 126606010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).