2-[4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile

C23H21N7O2 — CID 135355284

IUPAC2-[4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCOCCNc1ncc(-c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3C#N)c2)cn1
InChIInChI=1S/C23H21N7O2/c1-29-15-20(18-13-28-30(14-18)21-6-4-3-5-16(21)10-24)19(9-22(29)31)17-11-26-23(27-12-17)25-7-8-32-2/h3-6,9,11-15H,7-8H2,1-2H3,(H,25,26,27)
InChIKeyRINPLWZWUDGPGU-UHFFFAOYSA-N
MW427.47 g/mol
LogP2.62
Rot. Bonds7

About 2-[4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile

2-[4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (PubChem CID 135355284) has the molecular formula C23H21N7O2 and a molecular weight of 427.47 g/mol. Its IUPAC name is 2-[4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
PubChem CID135355284
Molecular FormulaC23H21N7O2
Molecular Weight427.47 g/mol
Exact Mass427.18
IUPAC Name2-[4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCOCCNc1ncc(-c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3C#N)c2)cn1
InChIInChI=1S/C23H21N7O2/c1-29-15-20(18-13-28-30(14-18)21-6-4-3-5-16(21)10-24)19(9-22(29)31)17-11-26-23(27-12-17)25-7-8-32-2/h3-6,9,11-15H,7-8H2,1-2H3,(H,25,26,27)
InChIKeyRINPLWZWUDGPGU-UHFFFAOYSA-N
XLogP2.62
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-[4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (CID 135355284) is 2-[4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is COCCNc1ncc(-c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3C#N)c2)cn1.
What is the InChIKey of 2-[4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The InChIKey is RINPLWZWUDGPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O2/c1-29-15-20(18-13-28-30(14-18)21-6-4-3-5-16(21)10-24)19(9-22(29)31)17-11-26-23(27-12-17)25-7-8-32-2/h3-6,9,11-15H,7-8H2,1-2H3,(H,25,26,27).
What are the key properties of 2-[4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
2-[4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile has a molecular weight of 427.47 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 135355284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).