1-[[4-[(5-amino-6-methyl-2-pyridinyl)amino]phenyl]methyl]-4-benzylpiperazine-2,3-dione

C24H25N5O2 — CID 3060264

IUPAC1-[[4-[(5-amino-6-methyl-2-pyridinyl)amino]phenyl]methyl]-4-benzylpiperazine-2,3-dione
SMILESCc1nc(Nc2ccc(CN3CCN(Cc4ccccc4)C(=O)C3=O)cc2)ccc1N
InChIInChI=1S/C24H25N5O2/c1-17-21(25)11-12-22(26-17)27-20-9-7-19(8-10-20)16-29-14-13-28(23(30)24(29)31)15-18-5-3-2-4-6-18/h2-12H,13-16,25H2,1H3,(H,26,27)
InChIKeyDRUDXKIZYJISHH-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.09
Rot. Bonds6

About 1-[[4-[(5-amino-6-methyl-2-pyridinyl)amino]phenyl]methyl]-4-benzylpiperazine-2,3-dione

1-[[4-[(5-amino-6-methyl-2-pyridinyl)amino]phenyl]methyl]-4-benzylpiperazine-2,3-dione (PubChem CID 3060264) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 1-[[4-[(5-amino-6-methyl-2-pyridinyl)amino]phenyl]methyl]-4-benzylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[[4-[(5-amino-6-methyl-2-pyridinyl)amino]phenyl]methyl]-4-benzylpiperazine-2,3-dione
PubChem CID3060264
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name1-[[4-[(5-amino-6-methyl-2-pyridinyl)amino]phenyl]methyl]-4-benzylpiperazine-2,3-dione
SMILESCc1nc(Nc2ccc(CN3CCN(Cc4ccccc4)C(=O)C3=O)cc2)ccc1N
InChIInChI=1S/C24H25N5O2/c1-17-21(25)11-12-22(26-17)27-20-9-7-19(8-10-20)16-29-14-13-28(23(30)24(29)31)15-18-5-3-2-4-6-18/h2-12H,13-16,25H2,1H3,(H,26,27)
InChIKeyDRUDXKIZYJISHH-UHFFFAOYSA-N
XLogP3.09
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(5-amino-6-methyl-2-pyridinyl)amino]phenyl]methyl]-4-benzylpiperazine-2,3-dione?
The IUPAC name of 1-[[4-[(5-amino-6-methyl-2-pyridinyl)amino]phenyl]methyl]-4-benzylpiperazine-2,3-dione (CID 3060264) is 1-[[4-[(5-amino-6-methyl-2-pyridinyl)amino]phenyl]methyl]-4-benzylpiperazine-2,3-dione.
What is the SMILES notation for 1-[[4-[(5-amino-6-methyl-2-pyridinyl)amino]phenyl]methyl]-4-benzylpiperazine-2,3-dione?
The canonical SMILES for 1-[[4-[(5-amino-6-methyl-2-pyridinyl)amino]phenyl]methyl]-4-benzylpiperazine-2,3-dione is Cc1nc(Nc2ccc(CN3CCN(Cc4ccccc4)C(=O)C3=O)cc2)ccc1N.
What is the InChIKey of 1-[[4-[(5-amino-6-methyl-2-pyridinyl)amino]phenyl]methyl]-4-benzylpiperazine-2,3-dione?
The InChIKey is DRUDXKIZYJISHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-17-21(25)11-12-22(26-17)27-20-9-7-19(8-10-20)16-29-14-13-28(23(30)24(29)31)15-18-5-3-2-4-6-18/h2-12H,13-16,25H2,1H3,(H,26,27).
What are the key properties of 1-[[4-[(5-amino-6-methyl-2-pyridinyl)amino]phenyl]methyl]-4-benzylpiperazine-2,3-dione?
1-[[4-[(5-amino-6-methyl-2-pyridinyl)amino]phenyl]methyl]-4-benzylpiperazine-2,3-dione has a molecular weight of 415.50 g/mol, XLogP of 3.09, 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-6-methyl-2-pyridinyl)amino]phenyl]methyl]-4-benzylpiperazine-2,3-dione is sourced from PubChem (CID 3060264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).