N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-(2-methoxyethylamino)ethoxy]phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide

C22H27FN6O3 — CID 163276781

IUPACN-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-(2-methoxyethylamino)ethoxy]phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide
SMILESCOCCNCCOc1ccc(NC(=O)c2c(F)cnn2C)cc1-c1c(C)ncnc1C
InChIInChI=1S/C22H27FN6O3/c1-14-20(15(2)26-13-25-14)17-11-16(28-22(30)21-18(23)12-27-29(21)3)5-6-19(17)32-10-8-24-7-9-31-4/h5-6,11-13,24H,7-10H2,1-4H3,(H,28,30)
InChIKeyFWJPXIPHQFSQET-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.50
Rot. Bonds10

About N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-(2-methoxyethylamino)ethoxy]phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide

N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-(2-methoxyethylamino)ethoxy]phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide (PubChem CID 163276781) has the molecular formula C22H27FN6O3 and a molecular weight of 442.50 g/mol. Its IUPAC name is N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-(2-methoxyethylamino)ethoxy]phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-(2-methoxyethylamino)ethoxy]phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide
PubChem CID163276781
Molecular FormulaC22H27FN6O3
Molecular Weight442.50 g/mol
Exact Mass442.21
IUPAC NameN-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-(2-methoxyethylamino)ethoxy]phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide
SMILESCOCCNCCOc1ccc(NC(=O)c2c(F)cnn2C)cc1-c1c(C)ncnc1C
InChIInChI=1S/C22H27FN6O3/c1-14-20(15(2)26-13-25-14)17-11-16(28-22(30)21-18(23)12-27-29(21)3)5-6-19(17)32-10-8-24-7-9-31-4/h5-6,11-13,24H,7-10H2,1-4H3,(H,28,30)
InChIKeyFWJPXIPHQFSQET-UHFFFAOYSA-N
XLogP2.50
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-(2-methoxyethylamino)ethoxy]phenyl]-4-fluoro-1-methylpyrazole-5-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 N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-(2-methoxyethylamino)ethoxy]phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-(2-methoxyethylamino)ethoxy]phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide (CID 163276781) is N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-(2-methoxyethylamino)ethoxy]phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-(2-methoxyethylamino)ethoxy]phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-(2-methoxyethylamino)ethoxy]phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide is COCCNCCOc1ccc(NC(=O)c2c(F)cnn2C)cc1-c1c(C)ncnc1C.
What is the InChIKey of N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-(2-methoxyethylamino)ethoxy]phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide?
The InChIKey is FWJPXIPHQFSQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O3/c1-14-20(15(2)26-13-25-14)17-11-16(28-22(30)21-18(23)12-27-29(21)3)5-6-19(17)32-10-8-24-7-9-31-4/h5-6,11-13,24H,7-10H2,1-4H3,(H,28,30).
What are the key properties of N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-(2-methoxyethylamino)ethoxy]phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide?
N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-(2-methoxyethylamino)ethoxy]phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide has a molecular weight of 442.50 g/mol, XLogP of 2.50, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-(2-methoxyethylamino)ethoxy]phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 163276781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).