[3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen

C24H28N4O — CID 160823075

IUPAC[3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen
SMILESC#Cc1ccc(N2CCNC(c3ccccc3)C2)nc1C(=O)c1cccnc1C.[H][H].[H][H].[H][H]
InChIInChI=1S/C24H22N4O.3H2/c1-3-18-11-12-22(27-23(18)24(29)20-10-7-13-25-17(20)2)28-15-14-26-21(16-28)19-8-5-4-6-9-19;;;/h1,4-13,21,26H,14-16H2,2H3;3*1H
InChIKeySFULZDHQJFXAGU-UHFFFAOYSA-N
MW388.52 g/mol
LogP3.89
Rot. Bonds4

About [3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen

[3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen (PubChem CID 160823075) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is [3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen.

Molecular Properties

Compound Name[3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen
PubChem CID160823075
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC Name[3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen
SMILESC#Cc1ccc(N2CCNC(c3ccccc3)C2)nc1C(=O)c1cccnc1C.[H][H].[H][H].[H][H]
InChIInChI=1S/C24H22N4O.3H2/c1-3-18-11-12-22(27-23(18)24(29)20-10-7-13-25-17(20)2)28-15-14-26-21(16-28)19-8-5-4-6-9-19;;;/h1,4-13,21,26H,14-16H2,2H3;3*1H
InChIKeySFULZDHQJFXAGU-UHFFFAOYSA-N
XLogP3.89
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen with MolForge

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Launch Full Analysis

Related Compounds

(2-methyl-3-pyridinyl)-[6-[(3S)-3-phenylpiperazin-1-yl]-3-prop-1-ynyl-2-pyridinyl]methanone
CID 160675066
(2-methyl-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-[(E)-prop-1-enyl]-2-pyridinyl]methanone
CID 58207545
[6-[3-(3-chlorophenyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen
CID 160802202
[6-[3-(3-methylphenyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone
CID 160533261
[6-(3-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen
CID 159617044
[6-[3-(1-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen
CID 159182501
(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(4-fluorophenyl)piperazin-1-yl]-2-pyridinyl]methanone
CID 44815918
[3-(1-fluoroethenyl)-6-[(3S)-3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone
CID 159031945
[5-(2-hydroxyphenyl)-2-methyl-3-pyridinyl]-[6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone;molecular hydrogen
CID 162085069
(2-methyl-5-thiophen-2-yl-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone;molecular hydrogen
CID 161332015
(2-amino-3-pyridinyl)-[6-(3-pyridin-3-ylpiperazin-1-yl)-2-pyridinyl]methanone;molecular hydrogen
CID 160845215
[2-methyl-5-(2-phenylethyl)-3-pyridinyl]-[6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone
CID 58207469

Frequently Asked Questions

What is the IUPAC name of [3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen?
The IUPAC name of [3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen (CID 160823075) is [3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen.
What is the SMILES notation for [3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen?
The canonical SMILES for [3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen is C#Cc1ccc(N2CCNC(c3ccccc3)C2)nc1C(=O)c1cccnc1C.[H][H].[H][H].[H][H].
What is the InChIKey of [3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen?
The InChIKey is SFULZDHQJFXAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O.3H2/c1-3-18-11-12-22(27-23(18)24(29)20-10-7-13-25-17(20)2)28-15-14-26-21(16-28)19-8-5-4-6-9-19;;;/h1,4-13,21,26H,14-16H2,2H3;3*1H.
What are the key properties of [3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen?
[3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen has a molecular weight of 388.52 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen is sourced from PubChem (CID 160823075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).