3-[4-[2-(3-aminopyrrolidin-1-yl)ethoxy]phenyl]-1-(3-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione

C24H24FN7O3 — CID 67307753

IUPAC3-[4-[2-(3-aminopyrrolidin-1-yl)ethoxy]phenyl]-1-(3-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCn1c(=O)nc2n(-c3cccc(F)c3)nc(-c3ccc(OCCN4CCC(N)C4)cc3)nc-2c1=O
InChIInChI=1S/C24H24FN7O3/c1-30-23(33)20-22(28-24(30)34)32(18-4-2-3-16(25)13-18)29-21(27-20)15-5-7-19(8-6-15)35-12-11-31-10-9-17(26)14-31/h2-8,13,17H,9-12,14,26H2,1H3
InChIKeyJGKUQNPOLCFGDM-UHFFFAOYSA-N
MW477.50 g/mol
LogP1.04
Rot. Bonds6

About 3-[4-[2-(3-aminopyrrolidin-1-yl)ethoxy]phenyl]-1-(3-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione

3-[4-[2-(3-aminopyrrolidin-1-yl)ethoxy]phenyl]-1-(3-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 67307753) has the molecular formula C24H24FN7O3 and a molecular weight of 477.50 g/mol. Its IUPAC name is 3-[4-[2-(3-aminopyrrolidin-1-yl)ethoxy]phenyl]-1-(3-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name3-[4-[2-(3-aminopyrrolidin-1-yl)ethoxy]phenyl]-1-(3-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID67307753
Molecular FormulaC24H24FN7O3
Molecular Weight477.50 g/mol
Exact Mass477.19
IUPAC Name3-[4-[2-(3-aminopyrrolidin-1-yl)ethoxy]phenyl]-1-(3-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCn1c(=O)nc2n(-c3cccc(F)c3)nc(-c3ccc(OCCN4CCC(N)C4)cc3)nc-2c1=O
InChIInChI=1S/C24H24FN7O3/c1-30-23(33)20-22(28-24(30)34)32(18-4-2-3-16(25)13-18)29-21(27-20)15-5-7-19(8-6-15)35-12-11-31-10-9-17(26)14-31/h2-8,13,17H,9-12,14,26H2,1H3
InChIKeyJGKUQNPOLCFGDM-UHFFFAOYSA-N
XLogP1.04
TPSA121.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[4-[2-(3-aminopyrrolidin-1-yl)ethoxy]phenyl]-1-(3-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione 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 3-[4-[2-(3-aminopyrrolidin-1-yl)ethoxy]phenyl]-1-(3-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The IUPAC name of 3-[4-[2-(3-aminopyrrolidin-1-yl)ethoxy]phenyl]-1-(3-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 67307753) is 3-[4-[2-(3-aminopyrrolidin-1-yl)ethoxy]phenyl]-1-(3-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.
What is the SMILES notation for 3-[4-[2-(3-aminopyrrolidin-1-yl)ethoxy]phenyl]-1-(3-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The canonical SMILES for 3-[4-[2-(3-aminopyrrolidin-1-yl)ethoxy]phenyl]-1-(3-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is Cn1c(=O)nc2n(-c3cccc(F)c3)nc(-c3ccc(OCCN4CCC(N)C4)cc3)nc-2c1=O.
What is the InChIKey of 3-[4-[2-(3-aminopyrrolidin-1-yl)ethoxy]phenyl]-1-(3-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The InChIKey is JGKUQNPOLCFGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O3/c1-30-23(33)20-22(28-24(30)34)32(18-4-2-3-16(25)13-18)29-21(27-20)15-5-7-19(8-6-15)35-12-11-31-10-9-17(26)14-31/h2-8,13,17H,9-12,14,26H2,1H3.
What are the key properties of 3-[4-[2-(3-aminopyrrolidin-1-yl)ethoxy]phenyl]-1-(3-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
3-[4-[2-(3-aminopyrrolidin-1-yl)ethoxy]phenyl]-1-(3-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 477.50 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3-aminopyrrolidin-1-yl)ethoxy]phenyl]-1-(3-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 67307753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).