3-[3-amino-4-(3-hydroxypyrrolidin-1-yl)anilino]-5-(3-amino-2-methylphenyl)-1-methylpyrazin-2-one

C22H26N6O2 — CID 143293259

IUPAC3-[3-amino-4-(3-hydroxypyrrolidin-1-yl)anilino]-5-(3-amino-2-methylphenyl)-1-methylpyrazin-2-one
SMILESCc1c(N)cccc1-c1cn(C)c(=O)c(Nc2ccc(N3CCC(O)C3)c(N)c2)n1
InChIInChI=1S/C22H26N6O2/c1-13-16(4-3-5-17(13)23)19-12-27(2)22(30)21(26-19)25-14-6-7-20(18(24)10-14)28-9-8-15(29)11-28/h3-7,10,12,15,29H,8-9,11,23-24H2,1-2H3,(H,25,26)
InChIKeyOOGBIQACOPVFOH-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.23
Rot. Bonds4

About 3-[3-amino-4-(3-hydroxypyrrolidin-1-yl)anilino]-5-(3-amino-2-methylphenyl)-1-methylpyrazin-2-one

3-[3-amino-4-(3-hydroxypyrrolidin-1-yl)anilino]-5-(3-amino-2-methylphenyl)-1-methylpyrazin-2-one (PubChem CID 143293259) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-[3-amino-4-(3-hydroxypyrrolidin-1-yl)anilino]-5-(3-amino-2-methylphenyl)-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3-[3-amino-4-(3-hydroxypyrrolidin-1-yl)anilino]-5-(3-amino-2-methylphenyl)-1-methylpyrazin-2-one
PubChem CID143293259
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name3-[3-amino-4-(3-hydroxypyrrolidin-1-yl)anilino]-5-(3-amino-2-methylphenyl)-1-methylpyrazin-2-one
SMILESCc1c(N)cccc1-c1cn(C)c(=O)c(Nc2ccc(N3CCC(O)C3)c(N)c2)n1
InChIInChI=1S/C22H26N6O2/c1-13-16(4-3-5-17(13)23)19-12-27(2)22(30)21(26-19)25-14-6-7-20(18(24)10-14)28-9-8-15(29)11-28/h3-7,10,12,15,29H,8-9,11,23-24H2,1-2H3,(H,25,26)
InChIKeyOOGBIQACOPVFOH-UHFFFAOYSA-N
XLogP2.23
TPSA122.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-(3-hydroxypyrrolidin-1-yl)anilino]-5-(3-amino-2-methylphenyl)-1-methylpyrazin-2-one?
The IUPAC name of 3-[3-amino-4-(3-hydroxypyrrolidin-1-yl)anilino]-5-(3-amino-2-methylphenyl)-1-methylpyrazin-2-one (CID 143293259) is 3-[3-amino-4-(3-hydroxypyrrolidin-1-yl)anilino]-5-(3-amino-2-methylphenyl)-1-methylpyrazin-2-one.
What is the SMILES notation for 3-[3-amino-4-(3-hydroxypyrrolidin-1-yl)anilino]-5-(3-amino-2-methylphenyl)-1-methylpyrazin-2-one?
The canonical SMILES for 3-[3-amino-4-(3-hydroxypyrrolidin-1-yl)anilino]-5-(3-amino-2-methylphenyl)-1-methylpyrazin-2-one is Cc1c(N)cccc1-c1cn(C)c(=O)c(Nc2ccc(N3CCC(O)C3)c(N)c2)n1.
What is the InChIKey of 3-[3-amino-4-(3-hydroxypyrrolidin-1-yl)anilino]-5-(3-amino-2-methylphenyl)-1-methylpyrazin-2-one?
The InChIKey is OOGBIQACOPVFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-13-16(4-3-5-17(13)23)19-12-27(2)22(30)21(26-19)25-14-6-7-20(18(24)10-14)28-9-8-15(29)11-28/h3-7,10,12,15,29H,8-9,11,23-24H2,1-2H3,(H,25,26).
What are the key properties of 3-[3-amino-4-(3-hydroxypyrrolidin-1-yl)anilino]-5-(3-amino-2-methylphenyl)-1-methylpyrazin-2-one?
3-[3-amino-4-(3-hydroxypyrrolidin-1-yl)anilino]-5-(3-amino-2-methylphenyl)-1-methylpyrazin-2-one has a molecular weight of 406.49 g/mol, XLogP of 2.23, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-(3-hydroxypyrrolidin-1-yl)anilino]-5-(3-amino-2-methylphenyl)-1-methylpyrazin-2-one is sourced from PubChem (CID 143293259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).