[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone

C23H21N5O2 — CID 53317269

IUPAC[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccncn3)CC2)cc1C#Cc1ccccn1
InChIInChI=1S/C23H21N5O2/c1-30-21-8-6-19(16-18(21)5-7-20-4-2-3-10-25-20)23(29)28-14-12-27(13-15-28)22-9-11-24-17-26-22/h2-4,6,8-11,16-17H,12-15H2,1H3
InChIKeyRJSXQCZCKRJJDW-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.24
Rot. Bonds3

About [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone

[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone (PubChem CID 53317269) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone
PubChem CID53317269
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccncn3)CC2)cc1C#Cc1ccccn1
InChIInChI=1S/C23H21N5O2/c1-30-21-8-6-19(16-18(21)5-7-20-4-2-3-10-25-20)23(29)28-14-12-27(13-15-28)22-9-11-24-17-26-22/h2-4,6,8-11,16-17H,12-15H2,1H3
InChIKeyRJSXQCZCKRJJDW-UHFFFAOYSA-N
XLogP2.24
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 69003377
[4-methoxy-3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 53323847
[4-(4-chlorophthalazin-1-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 87649884
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 44515711
(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 46945207
4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]-1-phenylpiperazin-2-one
CID 69001288
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 69001308
(5-bromo-1,3-dihydroisoindol-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 46945590
[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 46946002
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 69037363
[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
CID 68998373
(4-fluoro-1,3-dihydroisoindol-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 46945593

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone (CID 53317269) is [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone is COc1ccc(C(=O)N2CCN(c3ccncn3)CC2)cc1C#Cc1ccccn1.
What is the InChIKey of [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone?
The InChIKey is RJSXQCZCKRJJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-30-21-8-6-19(16-18(21)5-7-20-4-2-3-10-25-20)23(29)28-14-12-27(13-15-28)22-9-11-24-17-26-22/h2-4,6,8-11,16-17H,12-15H2,1H3.
What are the key properties of [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone?
[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone has a molecular weight of 399.45 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 53317269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).