(2-methyl-3-pyridinyl)-[6-[(3S)-3-phenylpiperazin-1-yl]-3-prop-1-ynyl-2-pyridinyl]methanone

C25H24N4O — CID 160675066

IUPAC(2-methyl-3-pyridinyl)-[6-[(3S)-3-phenylpiperazin-1-yl]-3-prop-1-ynyl-2-pyridinyl]methanone
SMILESCC#Cc1ccc(N2CCN[C@@H](c3ccccc3)C2)nc1C(=O)c1cccnc1C
InChIInChI=1S/C25H24N4O/c1-3-8-20-12-13-23(28-24(20)25(30)21-11-7-14-26-18(21)2)29-16-15-27-22(17-29)19-9-5-4-6-10-19/h4-7,9-14,22,27H,15-17H2,1-2H3/t22-/m1/s1
InChIKeyQCQGFKUWENVQBD-JOCHJYFZSA-N
MW396.49 g/mol
LogP3.54
Rot. Bonds4

About (2-methyl-3-pyridinyl)-[6-[(3S)-3-phenylpiperazin-1-yl]-3-prop-1-ynyl-2-pyridinyl]methanone

(2-methyl-3-pyridinyl)-[6-[(3S)-3-phenylpiperazin-1-yl]-3-prop-1-ynyl-2-pyridinyl]methanone (PubChem CID 160675066) has the molecular formula C25H24N4O and a molecular weight of 396.49 g/mol. Its IUPAC name is (2-methyl-3-pyridinyl)-[6-[(3S)-3-phenylpiperazin-1-yl]-3-prop-1-ynyl-2-pyridinyl]methanone.

Molecular Properties

Compound Name(2-methyl-3-pyridinyl)-[6-[(3S)-3-phenylpiperazin-1-yl]-3-prop-1-ynyl-2-pyridinyl]methanone
PubChem CID160675066
Molecular FormulaC25H24N4O
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(2-methyl-3-pyridinyl)-[6-[(3S)-3-phenylpiperazin-1-yl]-3-prop-1-ynyl-2-pyridinyl]methanone
SMILESCC#Cc1ccc(N2CCN[C@@H](c3ccccc3)C2)nc1C(=O)c1cccnc1C
InChIInChI=1S/C25H24N4O/c1-3-8-20-12-13-23(28-24(20)25(30)21-11-7-14-26-18(21)2)29-16-15-27-22(17-29)19-9-5-4-6-10-19/h4-7,9-14,22,27H,15-17H2,1-2H3/t22-/m1/s1
InChIKeyQCQGFKUWENVQBD-JOCHJYFZSA-N
XLogP3.54
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2-methyl-3-pyridinyl)-[6-[(3S)-3-phenylpiperazin-1-yl]-3-prop-1-ynyl-2-pyridinyl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen
CID 160823075
(2-methyl-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-[(E)-prop-1-enyl]-2-pyridinyl]methanone
CID 58207545
[6-[3-(3-methylphenyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone
CID 160533261
[6-[3-(3-chlorophenyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen
CID 160802202
(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(4-fluorophenyl)piperazin-1-yl]-2-pyridinyl]methanone
CID 44815918
[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
[3-(1-fluoroethenyl)-6-[(3S)-3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone
CID 159031945
[2-methyl-5-(2-phenylethyl)-3-pyridinyl]-[6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone
CID 58207469
[2-methyl-5-(1H-pyrrol-3-yl)-3-pyridinyl]-[6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone
CID 159888989
N,N-diethyl-2-[(3R)-3-phenylpiperazin-1-yl]pyridine-3-carboxamide
CID 95104870
[5-(2-hydroxyphenyl)-2-methyl-3-pyridinyl]-[6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone;molecular hydrogen
CID 162085069

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-pyridinyl)-[6-[(3S)-3-phenylpiperazin-1-yl]-3-prop-1-ynyl-2-pyridinyl]methanone?
The IUPAC name of (2-methyl-3-pyridinyl)-[6-[(3S)-3-phenylpiperazin-1-yl]-3-prop-1-ynyl-2-pyridinyl]methanone (CID 160675066) is (2-methyl-3-pyridinyl)-[6-[(3S)-3-phenylpiperazin-1-yl]-3-prop-1-ynyl-2-pyridinyl]methanone.
What is the SMILES notation for (2-methyl-3-pyridinyl)-[6-[(3S)-3-phenylpiperazin-1-yl]-3-prop-1-ynyl-2-pyridinyl]methanone?
The canonical SMILES for (2-methyl-3-pyridinyl)-[6-[(3S)-3-phenylpiperazin-1-yl]-3-prop-1-ynyl-2-pyridinyl]methanone is CC#Cc1ccc(N2CCN[C@@H](c3ccccc3)C2)nc1C(=O)c1cccnc1C.
What is the InChIKey of (2-methyl-3-pyridinyl)-[6-[(3S)-3-phenylpiperazin-1-yl]-3-prop-1-ynyl-2-pyridinyl]methanone?
The InChIKey is QCQGFKUWENVQBD-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H24N4O/c1-3-8-20-12-13-23(28-24(20)25(30)21-11-7-14-26-18(21)2)29-16-15-27-22(17-29)19-9-5-4-6-10-19/h4-7,9-14,22,27H,15-17H2,1-2H3/t22-/m1/s1.
What are the key properties of (2-methyl-3-pyridinyl)-[6-[(3S)-3-phenylpiperazin-1-yl]-3-prop-1-ynyl-2-pyridinyl]methanone?
(2-methyl-3-pyridinyl)-[6-[(3S)-3-phenylpiperazin-1-yl]-3-prop-1-ynyl-2-pyridinyl]methanone has a molecular weight of 396.49 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-pyridinyl)-[6-[(3S)-3-phenylpiperazin-1-yl]-3-prop-1-ynyl-2-pyridinyl]methanone is sourced from PubChem (CID 160675066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).