4-[[2-(5-bromo-2-fluorophenyl)pteridin-4-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide

C25H22BrFN8O2 — CID 11955790

IUPAC4-[[2-(5-bromo-2-fluorophenyl)pteridin-4-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1cnccc1Nc1nc(-c2cc(Br)ccc2F)nc2nccnc12
InChIInChI=1S/C25H22BrFN8O2/c26-15-4-5-18(27)16(13-15)22-33-23-21(29-9-10-30-23)24(34-22)32-19-6-8-28-14-17(19)25(37)31-7-2-12-35-11-1-3-20(35)36/h4-6,8-10,13-14H,1-3,7,11-12H2,(H,31,37)(H,28,30,32,33,34)
InChIKeyGZOYOEIHAGHGFM-UHFFFAOYSA-N
MW565.41 g/mol
LogP3.87
Rot. Bonds8

About 4-[[2-(5-bromo-2-fluorophenyl)pteridin-4-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide

4-[[2-(5-bromo-2-fluorophenyl)pteridin-4-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide (PubChem CID 11955790) has the molecular formula C25H22BrFN8O2 and a molecular weight of 565.41 g/mol. Its IUPAC name is 4-[[2-(5-bromo-2-fluorophenyl)pteridin-4-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[2-(5-bromo-2-fluorophenyl)pteridin-4-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide
PubChem CID11955790
Molecular FormulaC25H22BrFN8O2
Molecular Weight565.41 g/mol
Exact Mass564.10
IUPAC Name4-[[2-(5-bromo-2-fluorophenyl)pteridin-4-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1cnccc1Nc1nc(-c2cc(Br)ccc2F)nc2nccnc12
InChIInChI=1S/C25H22BrFN8O2/c26-15-4-5-18(27)16(13-15)22-33-23-21(29-9-10-30-23)24(34-22)32-19-6-8-28-14-17(19)25(37)31-7-2-12-35-11-1-3-20(35)36/h4-6,8-10,13-14H,1-3,7,11-12H2,(H,31,37)(H,28,30,32,33,34)
InChIKeyGZOYOEIHAGHGFM-UHFFFAOYSA-N
XLogP3.87
TPSA125.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.41
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[2-(5-bromo-2-fluorophenyl)pteridin-4-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-bromo-2-fluorophenyl)pteridin-4-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide?
The IUPAC name of 4-[[2-(5-bromo-2-fluorophenyl)pteridin-4-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide (CID 11955790) is 4-[[2-(5-bromo-2-fluorophenyl)pteridin-4-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide.
What is the SMILES notation for 4-[[2-(5-bromo-2-fluorophenyl)pteridin-4-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide?
The canonical SMILES for 4-[[2-(5-bromo-2-fluorophenyl)pteridin-4-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide is O=C(NCCCN1CCCC1=O)c1cnccc1Nc1nc(-c2cc(Br)ccc2F)nc2nccnc12.
What is the InChIKey of 4-[[2-(5-bromo-2-fluorophenyl)pteridin-4-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide?
The InChIKey is GZOYOEIHAGHGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrFN8O2/c26-15-4-5-18(27)16(13-15)22-33-23-21(29-9-10-30-23)24(34-22)32-19-6-8-28-14-17(19)25(37)31-7-2-12-35-11-1-3-20(35)36/h4-6,8-10,13-14H,1-3,7,11-12H2,(H,31,37)(H,28,30,32,33,34).
What are the key properties of 4-[[2-(5-bromo-2-fluorophenyl)pteridin-4-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide?
4-[[2-(5-bromo-2-fluorophenyl)pteridin-4-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide has a molecular weight of 565.41 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-bromo-2-fluorophenyl)pteridin-4-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide is sourced from PubChem (CID 11955790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).