[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)phenyl]methanone

C24H22N4O2 — CID 69038567

IUPAC[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)phenyl]methanone
SMILESCOc1cccnc1N1CCN(C(=O)c2cccc(C#Cc3ccccn3)c2)CC1
InChIInChI=1S/C24H22N4O2/c1-30-22-9-5-13-26-23(22)27-14-16-28(17-15-27)24(29)20-7-4-6-19(18-20)10-11-21-8-2-3-12-25-21/h2-9,12-13,18H,14-17H2,1H3
InChIKeyZJCCQYXQJQFBPE-UHFFFAOYSA-N
MW398.47 g/mol
LogP2.85
Rot. Bonds3

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

[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)phenyl]methanone (PubChem CID 69038567) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is [4-(3-methoxy-2-pyridinyl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)phenyl]methanone
PubChem CID69038567
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)phenyl]methanone
SMILESCOc1cccnc1N1CCN(C(=O)c2cccc(C#Cc3ccccn3)c2)CC1
InChIInChI=1S/C24H22N4O2/c1-30-22-9-5-13-26-23(22)27-14-16-28(17-15-27)24(29)20-7-4-6-19(18-20)10-11-21-8-2-3-12-25-21/h2-9,12-13,18H,14-17H2,1H3
InChIKeyZJCCQYXQJQFBPE-UHFFFAOYSA-N
XLogP2.85
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone
CID 53317269
[4-(4-chlorophthalazin-1-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 87649884
1-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]ethanone
CID 176933932
[4-methoxy-3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 53323847
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 44515711
6-[4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 69003377
2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 2812131
2-[4-(3-cyanobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397171
3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile
CID 110818196
(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 46945207
[3-[2-[3-(difluoromethoxy)phenyl]ethynyl]-4-methoxyphenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 44513570
4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]-1-phenylpiperazin-2-one
CID 69001288

Frequently Asked Questions

What is the IUPAC name of [4-(3-methoxy-2-pyridinyl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)phenyl]methanone?
The IUPAC name of [4-(3-methoxy-2-pyridinyl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)phenyl]methanone (CID 69038567) is [4-(3-methoxy-2-pyridinyl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)phenyl]methanone.
What is the SMILES notation for [4-(3-methoxy-2-pyridinyl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)phenyl]methanone?
The canonical SMILES for [4-(3-methoxy-2-pyridinyl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)phenyl]methanone is COc1cccnc1N1CCN(C(=O)c2cccc(C#Cc3ccccn3)c2)CC1.
What is the InChIKey of [4-(3-methoxy-2-pyridinyl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)phenyl]methanone?
The InChIKey is ZJCCQYXQJQFBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-30-22-9-5-13-26-23(22)27-14-16-28(17-15-27)24(29)20-7-4-6-19(18-20)10-11-21-8-2-3-12-25-21/h2-9,12-13,18H,14-17H2,1H3.
What are the key properties of [4-(3-methoxy-2-pyridinyl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)phenyl]methanone?
[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)phenyl]methanone has a molecular weight of 398.47 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methoxy-2-pyridinyl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)phenyl]methanone is sourced from PubChem (CID 69038567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).