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

C23H20ClN7O2 — CID 135355403

IUPAC2-chloro-6-[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(-c3cccc(Cl)c3C#N)c2)cn1
InChIInChI=1S/C23H20ClN7O2/c1-30-14-19(16-12-29-31(13-16)21-5-3-4-20(24)18(21)9-25)17(8-22(30)32)15-10-27-23(28-11-15)26-6-7-33-2/h3-5,8,10-14H,6-7H2,1-2H3,(H,26,27,28)
InChIKeyAQUBZNJENHAPCR-UHFFFAOYSA-N
MW461.91 g/mol
LogP3.28
Rot. Bonds7

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

2-chloro-6-[4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (PubChem CID 135355403) has the molecular formula C23H20ClN7O2 and a molecular weight of 461.91 g/mol. Its IUPAC name is 2-chloro-6-[4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
PubChem CID135355403
Molecular FormulaC23H20ClN7O2
Molecular Weight461.91 g/mol
Exact Mass461.14
IUPAC Name2-chloro-6-[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(-c3cccc(Cl)c3C#N)c2)cn1
InChIInChI=1S/C23H20ClN7O2/c1-30-14-19(16-12-29-31(13-16)21-5-3-4-20(24)18(21)9-25)17(8-22(30)32)15-10-27-23(28-11-15)26-6-7-33-2/h3-5,8,10-14H,6-7H2,1-2H3,(H,26,27,28)
InChIKeyAQUBZNJENHAPCR-UHFFFAOYSA-N
XLogP3.28
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 53.28
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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Related Compounds

CID 135355139
CID 135355139
CID 135355397
CID 135355397
CID 135355038
CID 135355038
CID 135355142
CID 135355142
CID 135355159
CID 135355159
CID 135355193
CID 135355193
CID 135355194
CID 135355194
CID 135355196
CID 135355196
CID 135355276
CID 135355276
CID 135355279
CID 135355279
CID 135355284
CID 135355284
CID 135355285
CID 135355285

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-chloro-6-[4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (CID 135355403) is 2-chloro-6-[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-chloro-6-[4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-6-[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(-c3cccc(Cl)c3C#N)c2)cn1.
What is the InChIKey of 2-chloro-6-[4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The InChIKey is AQUBZNJENHAPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7O2/c1-30-14-19(16-12-29-31(13-16)21-5-3-4-20(24)18(21)9-25)17(8-22(30)32)15-10-27-23(28-11-15)26-6-7-33-2/h3-5,8,10-14H,6-7H2,1-2H3,(H,26,27,28).
What are the key properties of 2-chloro-6-[4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
2-chloro-6-[4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile has a molecular weight of 461.91 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 135355403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).