6-amino-3-bromo-5-(3-methoxy-2,6-dimethylphenyl)-2-(trideuteriomethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

C17H18BrN5O2 — CID 156869631

IUPAC6-amino-3-bromo-5-(3-methoxy-2,6-dimethylphenyl)-2-(trideuteriomethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILES[2H]C([2H])([2H])c1nc2c(C(N)=O)c(N)n(-c3c(C)ccc(OC)c3C)c2nc1Br
InChIInChI=1S/C17H18BrN5O2/c1-7-5-6-10(25-4)8(2)13(7)23-15(19)11(16(20)24)12-17(23)22-14(18)9(3)21-12/h5-6H,19H2,1-4H3,(H2,20,24)/i3D3
InChIKeyMFRCQWQTDIOTNM-HPRDVNIFSA-N
MW407.29 g/mol
LogP2.80
Rot. Bonds4

About 6-amino-3-bromo-5-(3-methoxy-2,6-dimethylphenyl)-2-(trideuteriomethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

6-amino-3-bromo-5-(3-methoxy-2,6-dimethylphenyl)-2-(trideuteriomethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 156869631) has the molecular formula C17H18BrN5O2 and a molecular weight of 407.29 g/mol. Its IUPAC name is 6-amino-3-bromo-5-(3-methoxy-2,6-dimethylphenyl)-2-(trideuteriomethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name6-amino-3-bromo-5-(3-methoxy-2,6-dimethylphenyl)-2-(trideuteriomethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID156869631
Molecular FormulaC17H18BrN5O2
Molecular Weight407.29 g/mol
Exact Mass406.08
IUPAC Name6-amino-3-bromo-5-(3-methoxy-2,6-dimethylphenyl)-2-(trideuteriomethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILES[2H]C([2H])([2H])c1nc2c(C(N)=O)c(N)n(-c3c(C)ccc(OC)c3C)c2nc1Br
InChIInChI=1S/C17H18BrN5O2/c1-7-5-6-10(25-4)8(2)13(7)23-15(19)11(16(20)24)12-17(23)22-14(18)9(3)21-12/h5-6H,19H2,1-4H3,(H2,20,24)/i3D3
InChIKeyMFRCQWQTDIOTNM-HPRDVNIFSA-N
XLogP2.80
TPSA109.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-bromo-5-(3-methoxy-2,6-dimethylphenyl)-2-(trideuteriomethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 6-amino-3-bromo-5-(3-methoxy-2,6-dimethylphenyl)-2-(trideuteriomethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 156869631) is 6-amino-3-bromo-5-(3-methoxy-2,6-dimethylphenyl)-2-(trideuteriomethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 6-amino-3-bromo-5-(3-methoxy-2,6-dimethylphenyl)-2-(trideuteriomethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 6-amino-3-bromo-5-(3-methoxy-2,6-dimethylphenyl)-2-(trideuteriomethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is [2H]C([2H])([2H])c1nc2c(C(N)=O)c(N)n(-c3c(C)ccc(OC)c3C)c2nc1Br.
What is the InChIKey of 6-amino-3-bromo-5-(3-methoxy-2,6-dimethylphenyl)-2-(trideuteriomethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is MFRCQWQTDIOTNM-HPRDVNIFSA-N. The full InChI is InChI=1S/C17H18BrN5O2/c1-7-5-6-10(25-4)8(2)13(7)23-15(19)11(16(20)24)12-17(23)22-14(18)9(3)21-12/h5-6H,19H2,1-4H3,(H2,20,24)/i3D3.
What are the key properties of 6-amino-3-bromo-5-(3-methoxy-2,6-dimethylphenyl)-2-(trideuteriomethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
6-amino-3-bromo-5-(3-methoxy-2,6-dimethylphenyl)-2-(trideuteriomethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 407.29 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-bromo-5-(3-methoxy-2,6-dimethylphenyl)-2-(trideuteriomethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 156869631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).