3-amino-6-[4-(3-methoxyazetidine-1-carbonyl)phenyl]-N-phenylpyrazine-2-carboxamide

C22H21N5O3 — CID 59471971

IUPAC3-amino-6-[4-(3-methoxyazetidine-1-carbonyl)phenyl]-N-phenylpyrazine-2-carboxamide
SMILESCOC1CN(C(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4ccccc4)n3)cc2)C1
InChIInChI=1S/C22H21N5O3/c1-30-17-12-27(13-17)22(29)15-9-7-14(8-10-15)18-11-24-20(23)19(26-18)21(28)25-16-5-3-2-4-6-16/h2-11,17H,12-13H2,1H3,(H2,23,24)(H,25,28)
InChIKeyVNBNOEYGIQKBEX-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.45
Rot. Bonds5

About 3-amino-6-[4-(3-methoxyazetidine-1-carbonyl)phenyl]-N-phenylpyrazine-2-carboxamide

3-amino-6-[4-(3-methoxyazetidine-1-carbonyl)phenyl]-N-phenylpyrazine-2-carboxamide (PubChem CID 59471971) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 3-amino-6-[4-(3-methoxyazetidine-1-carbonyl)phenyl]-N-phenylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[4-(3-methoxyazetidine-1-carbonyl)phenyl]-N-phenylpyrazine-2-carboxamide
PubChem CID59471971
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name3-amino-6-[4-(3-methoxyazetidine-1-carbonyl)phenyl]-N-phenylpyrazine-2-carboxamide
SMILESCOC1CN(C(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4ccccc4)n3)cc2)C1
InChIInChI=1S/C22H21N5O3/c1-30-17-12-27(13-17)22(29)15-9-7-14(8-10-15)18-11-24-20(23)19(26-18)21(28)25-16-5-3-2-4-6-16/h2-11,17H,12-13H2,1H3,(H2,23,24)(H,25,28)
InChIKeyVNBNOEYGIQKBEX-UHFFFAOYSA-N
XLogP2.45
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-(3-methoxyazetidine-1-carbonyl)phenyl]-N-phenylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-[4-(3-methoxyazetidine-1-carbonyl)phenyl]-N-phenylpyrazine-2-carboxamide (CID 59471971) is 3-amino-6-[4-(3-methoxyazetidine-1-carbonyl)phenyl]-N-phenylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[4-(3-methoxyazetidine-1-carbonyl)phenyl]-N-phenylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-[4-(3-methoxyazetidine-1-carbonyl)phenyl]-N-phenylpyrazine-2-carboxamide is COC1CN(C(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4ccccc4)n3)cc2)C1.
What is the InChIKey of 3-amino-6-[4-(3-methoxyazetidine-1-carbonyl)phenyl]-N-phenylpyrazine-2-carboxamide?
The InChIKey is VNBNOEYGIQKBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-30-17-12-27(13-17)22(29)15-9-7-14(8-10-15)18-11-24-20(23)19(26-18)21(28)25-16-5-3-2-4-6-16/h2-11,17H,12-13H2,1H3,(H2,23,24)(H,25,28).
What are the key properties of 3-amino-6-[4-(3-methoxyazetidine-1-carbonyl)phenyl]-N-phenylpyrazine-2-carboxamide?
3-amino-6-[4-(3-methoxyazetidine-1-carbonyl)phenyl]-N-phenylpyrazine-2-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[4-(3-methoxyazetidine-1-carbonyl)phenyl]-N-phenylpyrazine-2-carboxamide is sourced from PubChem (CID 59471971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).