[4-(2-methoxyethoxy)phenyl]-[(2S)-2-(2-pyridin-2-ylpyrimidin-4-yl)pyrrolidin-1-yl]methanone

C23H24N4O3 — CID 124961803

IUPAC[4-(2-methoxyethoxy)phenyl]-[(2S)-2-(2-pyridin-2-ylpyrimidin-4-yl)pyrrolidin-1-yl]methanone
SMILESCOCCOc1ccc(C(=O)N2CCC[C@H]2c2ccnc(-c3ccccn3)n2)cc1
InChIInChI=1S/C23H24N4O3/c1-29-15-16-30-18-9-7-17(8-10-18)23(28)27-14-4-6-21(27)19-11-13-25-22(26-19)20-5-2-3-12-24-20/h2-3,5,7-13,21H,4,6,14-16H2,1H3/t21-/m0/s1
InChIKeyHEHFFZMNVIRINJ-NRFANRHFSA-N
MW404.47 g/mol
LogP3.54
Rot. Bonds7

About [4-(2-methoxyethoxy)phenyl]-[(2S)-2-(2-pyridin-2-ylpyrimidin-4-yl)pyrrolidin-1-yl]methanone

[4-(2-methoxyethoxy)phenyl]-[(2S)-2-(2-pyridin-2-ylpyrimidin-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 124961803) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is [4-(2-methoxyethoxy)phenyl]-[(2S)-2-(2-pyridin-2-ylpyrimidin-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(2-methoxyethoxy)phenyl]-[(2S)-2-(2-pyridin-2-ylpyrimidin-4-yl)pyrrolidin-1-yl]methanone
PubChem CID124961803
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name[4-(2-methoxyethoxy)phenyl]-[(2S)-2-(2-pyridin-2-ylpyrimidin-4-yl)pyrrolidin-1-yl]methanone
SMILESCOCCOc1ccc(C(=O)N2CCC[C@H]2c2ccnc(-c3ccccn3)n2)cc1
InChIInChI=1S/C23H24N4O3/c1-29-15-16-30-18-9-7-17(8-10-18)23(28)27-14-4-6-21(27)19-11-13-25-22(26-19)20-5-2-3-12-24-20/h2-3,5,7-13,21H,4,6,14-16H2,1H3/t21-/m0/s1
InChIKeyHEHFFZMNVIRINJ-NRFANRHFSA-N
XLogP3.54
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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[2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone
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4-[(2R)-1-cyclopentylpyrrolidin-2-yl]-2-pyridin-2-ylpyrimidine
CID 95816040
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(2,6-dipyridin-2-yl-4-pyridinyl)-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone
CID 171673570
1,3-benzodioxol-5-yl-[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methanone
CID 110103815
[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
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5-(2-methoxyethoxy)-2-pyridin-2-yl-4-pyrrolidin-1-ylpyrimidine
CID 71542879
[4-(2-phenoxyethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11960131

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyethoxy)phenyl]-[(2S)-2-(2-pyridin-2-ylpyrimidin-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(2-methoxyethoxy)phenyl]-[(2S)-2-(2-pyridin-2-ylpyrimidin-4-yl)pyrrolidin-1-yl]methanone (CID 124961803) is [4-(2-methoxyethoxy)phenyl]-[(2S)-2-(2-pyridin-2-ylpyrimidin-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(2-methoxyethoxy)phenyl]-[(2S)-2-(2-pyridin-2-ylpyrimidin-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(2-methoxyethoxy)phenyl]-[(2S)-2-(2-pyridin-2-ylpyrimidin-4-yl)pyrrolidin-1-yl]methanone is COCCOc1ccc(C(=O)N2CCC[C@H]2c2ccnc(-c3ccccn3)n2)cc1.
What is the InChIKey of [4-(2-methoxyethoxy)phenyl]-[(2S)-2-(2-pyridin-2-ylpyrimidin-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is HEHFFZMNVIRINJ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-29-15-16-30-18-9-7-17(8-10-18)23(28)27-14-4-6-21(27)19-11-13-25-22(26-19)20-5-2-3-12-24-20/h2-3,5,7-13,21H,4,6,14-16H2,1H3/t21-/m0/s1.
What are the key properties of [4-(2-methoxyethoxy)phenyl]-[(2S)-2-(2-pyridin-2-ylpyrimidin-4-yl)pyrrolidin-1-yl]methanone?
[4-(2-methoxyethoxy)phenyl]-[(2S)-2-(2-pyridin-2-ylpyrimidin-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 404.47 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyethoxy)phenyl]-[(2S)-2-(2-pyridin-2-ylpyrimidin-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 124961803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).