3-chloro-4-methylpyridine;ethane;[4-[5-(3-methylphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone

C30H35ClN6O — CID 143313817

IUPAC3-chloro-4-methylpyridine;ethane;[4-[5-(3-methylphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone
SMILESCC.Cc1cccc(-c2cnc(N3CCN(C(=O)c4ncccc4C)CC3)cn2)c1.Cc1ccncc1Cl
InChIInChI=1S/C22H23N5O.C6H6ClN.C2H6/c1-16-5-3-7-18(13-16)19-14-25-20(15-24-19)26-9-11-27(12-10-26)22(28)21-17(2)6-4-8-23-21;1-5-2-3-8-4-6(5)7;1-2/h3-8,13-15H,9-12H2,1-2H3;2-4H,1H3;1-2H3
InChIKeyZQNZVPFQLHNBHX-UHFFFAOYSA-N
MW531.10 g/mol
LogP6.19
Rot. Bonds3

About 3-chloro-4-methylpyridine;ethane;[4-[5-(3-methylphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone

3-chloro-4-methylpyridine;ethane;[4-[5-(3-methylphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone (PubChem CID 143313817) has the molecular formula C30H35ClN6O and a molecular weight of 531.10 g/mol. Its IUPAC name is 3-chloro-4-methylpyridine;ethane;[4-[5-(3-methylphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name3-chloro-4-methylpyridine;ethane;[4-[5-(3-methylphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone
PubChem CID143313817
Molecular FormulaC30H35ClN6O
Molecular Weight531.10 g/mol
Exact Mass530.26
IUPAC Name3-chloro-4-methylpyridine;ethane;[4-[5-(3-methylphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone
SMILESCC.Cc1cccc(-c2cnc(N3CCN(C(=O)c4ncccc4C)CC3)cn2)c1.Cc1ccncc1Cl
InChIInChI=1S/C22H23N5O.C6H6ClN.C2H6/c1-16-5-3-7-18(13-16)19-14-25-20(15-24-19)26-9-11-27(12-10-26)22(28)21-17(2)6-4-8-23-21;1-5-2-3-8-4-6(5)7;1-2/h3-8,13-15H,9-12H2,1-2H3;2-4H,1H3;1-2H3
InChIKeyZQNZVPFQLHNBHX-UHFFFAOYSA-N
XLogP6.19
TPSA75.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.10
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[6-(3-chloro-4-pyridinyl)-5-(2,5-dichlorophenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone
CID 143313240
[4-[5-(4-chloro-2-fluorophenyl)-6-(3-chloro-4-pyridinyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone
CID 71200162
[4-[6-(3-chloro-4-pyridinyl)-5-[4-(morpholin-4-ylmethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone
CID 143313220
(3-chlorophenyl)-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50840767
[3-(5,6-dimethyl-2-pyridinyl)phenyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 122559443
(3-ethyl-2-pyridinyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 136519004
[4-(4-methyl-3-pyridinyl)piperazin-1-yl]-(1,7-naphthyridin-8-yl)methanone
CID 138023297
(2,3-dimethylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42023215
(2-chloro-4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 885844
(3-methyl-2-pyridinyl)-[4-(2-methyl-[1,2,4]triazolo[1,5-a]pyrazin-5-yl)piperazin-1-yl]methanone
CID 129007924
[8-methyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 46995479
(7-chloro-8-methyl-2-pyridin-3-ylquinolin-4-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 17375501

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methylpyridine;ethane;[4-[5-(3-methylphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone?
The IUPAC name of 3-chloro-4-methylpyridine;ethane;[4-[5-(3-methylphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone (CID 143313817) is 3-chloro-4-methylpyridine;ethane;[4-[5-(3-methylphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone.
What is the SMILES notation for 3-chloro-4-methylpyridine;ethane;[4-[5-(3-methylphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone?
The canonical SMILES for 3-chloro-4-methylpyridine;ethane;[4-[5-(3-methylphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone is CC.Cc1cccc(-c2cnc(N3CCN(C(=O)c4ncccc4C)CC3)cn2)c1.Cc1ccncc1Cl.
What is the InChIKey of 3-chloro-4-methylpyridine;ethane;[4-[5-(3-methylphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone?
The InChIKey is ZQNZVPFQLHNBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O.C6H6ClN.C2H6/c1-16-5-3-7-18(13-16)19-14-25-20(15-24-19)26-9-11-27(12-10-26)22(28)21-17(2)6-4-8-23-21;1-5-2-3-8-4-6(5)7;1-2/h3-8,13-15H,9-12H2,1-2H3;2-4H,1H3;1-2H3.
What are the key properties of 3-chloro-4-methylpyridine;ethane;[4-[5-(3-methylphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone?
3-chloro-4-methylpyridine;ethane;[4-[5-(3-methylphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone has a molecular weight of 531.10 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methylpyridine;ethane;[4-[5-(3-methylphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 143313817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).