1-[[4-[(5-amino-2-pyridinyl)amino]phenyl]methyl]-4-benzylpiperazine-2,3-dione

C23H23N5O2 — CID 3060251

IUPAC1-[[4-[(5-amino-2-pyridinyl)amino]phenyl]methyl]-4-benzylpiperazine-2,3-dione
SMILESNc1ccc(Nc2ccc(CN3CCN(Cc4ccccc4)C(=O)C3=O)cc2)nc1
InChIInChI=1S/C23H23N5O2/c24-19-8-11-21(25-14-19)26-20-9-6-18(7-10-20)16-28-13-12-27(22(29)23(28)30)15-17-4-2-1-3-5-17/h1-11,14H,12-13,15-16,24H2,(H,25,26)
InChIKeyLUVZPXBDBMIADQ-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.78
Rot. Bonds6

About 1-[[4-[(5-amino-2-pyridinyl)amino]phenyl]methyl]-4-benzylpiperazine-2,3-dione

1-[[4-[(5-amino-2-pyridinyl)amino]phenyl]methyl]-4-benzylpiperazine-2,3-dione (PubChem CID 3060251) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 1-[[4-[(5-amino-2-pyridinyl)amino]phenyl]methyl]-4-benzylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[[4-[(5-amino-2-pyridinyl)amino]phenyl]methyl]-4-benzylpiperazine-2,3-dione
PubChem CID3060251
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name1-[[4-[(5-amino-2-pyridinyl)amino]phenyl]methyl]-4-benzylpiperazine-2,3-dione
SMILESNc1ccc(Nc2ccc(CN3CCN(Cc4ccccc4)C(=O)C3=O)cc2)nc1
InChIInChI=1S/C23H23N5O2/c24-19-8-11-21(25-14-19)26-20-9-6-18(7-10-20)16-28-13-12-27(22(29)23(28)30)15-17-4-2-1-3-5-17/h1-11,14H,12-13,15-16,24H2,(H,25,26)
InChIKeyLUVZPXBDBMIADQ-UHFFFAOYSA-N
XLogP2.78
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_no_alk_A(1)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(5-amino-2-pyridinyl)amino]phenyl]methyl]-4-benzylpiperazine-2,3-dione?
The IUPAC name of 1-[[4-[(5-amino-2-pyridinyl)amino]phenyl]methyl]-4-benzylpiperazine-2,3-dione (CID 3060251) is 1-[[4-[(5-amino-2-pyridinyl)amino]phenyl]methyl]-4-benzylpiperazine-2,3-dione.
What is the SMILES notation for 1-[[4-[(5-amino-2-pyridinyl)amino]phenyl]methyl]-4-benzylpiperazine-2,3-dione?
The canonical SMILES for 1-[[4-[(5-amino-2-pyridinyl)amino]phenyl]methyl]-4-benzylpiperazine-2,3-dione is Nc1ccc(Nc2ccc(CN3CCN(Cc4ccccc4)C(=O)C3=O)cc2)nc1.
What is the InChIKey of 1-[[4-[(5-amino-2-pyridinyl)amino]phenyl]methyl]-4-benzylpiperazine-2,3-dione?
The InChIKey is LUVZPXBDBMIADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c24-19-8-11-21(25-14-19)26-20-9-6-18(7-10-20)16-28-13-12-27(22(29)23(28)30)15-17-4-2-1-3-5-17/h1-11,14H,12-13,15-16,24H2,(H,25,26).
What are the key properties of 1-[[4-[(5-amino-2-pyridinyl)amino]phenyl]methyl]-4-benzylpiperazine-2,3-dione?
1-[[4-[(5-amino-2-pyridinyl)amino]phenyl]methyl]-4-benzylpiperazine-2,3-dione has a molecular weight of 401.47 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(5-amino-2-pyridinyl)amino]phenyl]methyl]-4-benzylpiperazine-2,3-dione is sourced from PubChem (CID 3060251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).