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

C23H29FN6O3 — CID 163276945

IUPACN-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide
SMILESCOCCN(C)CCOc1ccc(NC(=O)c2c(F)cnn2C)cc1-c1c(C)ncnc1C
InChIInChI=1S/C23H29FN6O3/c1-15-21(16(2)26-14-25-15)18-12-17(28-23(31)22-19(24)13-27-30(22)4)6-7-20(18)33-11-9-29(3)8-10-32-5/h6-7,12-14H,8-11H2,1-5H3,(H,28,31)
InChIKeyZJTZVAGUUJLBFR-UHFFFAOYSA-N
MW456.52 g/mol
LogP2.84
Rot. Bonds10

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

N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide (PubChem CID 163276945) has the molecular formula C23H29FN6O3 and a molecular weight of 456.52 g/mol. Its IUPAC name is N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide
PubChem CID163276945
Molecular FormulaC23H29FN6O3
Molecular Weight456.52 g/mol
Exact Mass456.23
IUPAC NameN-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide
SMILESCOCCN(C)CCOc1ccc(NC(=O)c2c(F)cnn2C)cc1-c1c(C)ncnc1C
InChIInChI=1S/C23H29FN6O3/c1-15-21(16(2)26-14-25-15)18-12-17(28-23(31)22-19(24)13-27-30(22)4)6-7-20(18)33-11-9-29(3)8-10-32-5/h6-7,12-14H,8-11H2,1-5H3,(H,28,31)
InChIKeyZJTZVAGUUJLBFR-UHFFFAOYSA-N
XLogP2.84
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide (CID 163276945) is N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide is COCCN(C)CCOc1ccc(NC(=O)c2c(F)cnn2C)cc1-c1c(C)ncnc1C.
What is the InChIKey of N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide?
The InChIKey is ZJTZVAGUUJLBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O3/c1-15-21(16(2)26-14-25-15)18-12-17(28-23(31)22-19(24)13-27-30(22)4)6-7-20(18)33-11-9-29(3)8-10-32-5/h6-7,12-14H,8-11H2,1-5H3,(H,28,31).
What are the key properties of N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide?
N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide has a molecular weight of 456.52 g/mol, XLogP of 2.84, 10 rotatable bonds, 1 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-methoxyethyl(methyl)amino]ethoxy]phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 163276945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).