4-amino-5-[2-(benzylamino)-5-bromophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C20H15BrN4O3 — CID 169331073

IUPAC4-amino-5-[2-(benzylamino)-5-bromophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cc(Br)ccc1NCc1ccccc1)C(=O)NC2=O
InChIInChI=1S/C20H15BrN4O3/c21-12-6-7-14(23-10-11-4-2-1-3-5-11)15(8-12)25-16(26)9-13-17(18(25)22)20(28)24-19(13)27/h1-9,23H,10,22H2,(H,24,27,28)
InChIKeyNYPCJJKWYDPPBG-UHFFFAOYSA-N
MW439.27 g/mol
LogP2.68
Rot. Bonds4

About 4-amino-5-[2-(benzylamino)-5-bromophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[2-(benzylamino)-5-bromophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169331073) has the molecular formula C20H15BrN4O3 and a molecular weight of 439.27 g/mol. Its IUPAC name is 4-amino-5-[2-(benzylamino)-5-bromophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[2-(benzylamino)-5-bromophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169331073
Molecular FormulaC20H15BrN4O3
Molecular Weight439.27 g/mol
Exact Mass438.03
IUPAC Name4-amino-5-[2-(benzylamino)-5-bromophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cc(Br)ccc1NCc1ccccc1)C(=O)NC2=O
InChIInChI=1S/C20H15BrN4O3/c21-12-6-7-14(23-10-11-4-2-1-3-5-11)15(8-12)25-16(26)9-13-17(18(25)22)20(28)24-19(13)27/h1-9,23H,10,22H2,(H,24,27,28)
InChIKeyNYPCJJKWYDPPBG-UHFFFAOYSA-N
XLogP2.68
TPSA106.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.27
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-[2-(benzylamino)-5-(6-oxo-1H-pyridazin-3-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330574
4-amino-5-[2-(methylamino)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327050
4-amino-5-[2-(2-hydroxyethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326899
2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]acetic acid
CID 169327201
4-amino-5-(2-propanoylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328184
4-amino-5-[2-(cyclohexylamino)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329157
4-amino-5-(2,3,4-trifluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326725
4-amino-5-(4-bromo-3-fluoro-2-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327535
4-amino-5-(2-butoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330593
methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate
CID 169328793
4-amino-5-[2-(2,2,2-trifluoroacetyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331034
4-amino-5-[2-(2-fluorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329599

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-(benzylamino)-5-bromophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[2-(benzylamino)-5-bromophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169331073) is 4-amino-5-[2-(benzylamino)-5-bromophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[2-(benzylamino)-5-bromophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[2-(benzylamino)-5-bromophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1cc(Br)ccc1NCc1ccccc1)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[2-(benzylamino)-5-bromophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is NYPCJJKWYDPPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O3/c21-12-6-7-14(23-10-11-4-2-1-3-5-11)15(8-12)25-16(26)9-13-17(18(25)22)20(28)24-19(13)27/h1-9,23H,10,22H2,(H,24,27,28).
What are the key properties of 4-amino-5-[2-(benzylamino)-5-bromophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[2-(benzylamino)-5-bromophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 439.27 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[2-(benzylamino)-5-bromophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169331073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).