2-chloropyridine-3-carbonitrile;methane;1-methyl-3-phenylpiperazine;2-(4-methyl-2-phenylpiperazin-1-yl)pyridine-3-carbonitrile

C35H41ClN8 — CID 157131789

IUPAC2-chloropyridine-3-carbonitrile;methane;1-methyl-3-phenylpiperazine;2-(4-methyl-2-phenylpiperazin-1-yl)pyridine-3-carbonitrile
SMILESC.CN1CCN(c2ncccc2C#N)C(c2ccccc2)C1.CN1CCNC(c2ccccc2)C1.N#Cc1cccnc1Cl
InChIInChI=1S/C17H18N4.C11H16N2.C6H3ClN2.CH4/c1-20-10-11-21(17-15(12-18)8-5-9-19-17)16(13-20)14-6-3-2-4-7-14;1-13-8-7-12-11(9-13)10-5-3-2-4-6-10;7-6-5(4-8)2-1-3-9-6;/h2-9,16H,10-11,13H2,1H3;2-6,11-12H,7-9H2,1H3;1-3H;1H4
InChIKeyAJDWFBZDKABEIX-UHFFFAOYSA-N
MW609.22 g/mol
LogP5.95
Rot. Bonds3

About 2-chloropyridine-3-carbonitrile;methane;1-methyl-3-phenylpiperazine;2-(4-methyl-2-phenylpiperazin-1-yl)pyridine-3-carbonitrile

2-chloropyridine-3-carbonitrile;methane;1-methyl-3-phenylpiperazine;2-(4-methyl-2-phenylpiperazin-1-yl)pyridine-3-carbonitrile (PubChem CID 157131789) has the molecular formula C35H41ClN8 and a molecular weight of 609.22 g/mol. Its IUPAC name is 2-chloropyridine-3-carbonitrile;methane;1-methyl-3-phenylpiperazine;2-(4-methyl-2-phenylpiperazin-1-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloropyridine-3-carbonitrile;methane;1-methyl-3-phenylpiperazine;2-(4-methyl-2-phenylpiperazin-1-yl)pyridine-3-carbonitrile
PubChem CID157131789
Molecular FormulaC35H41ClN8
Molecular Weight609.22 g/mol
Exact Mass608.31
IUPAC Name2-chloropyridine-3-carbonitrile;methane;1-methyl-3-phenylpiperazine;2-(4-methyl-2-phenylpiperazin-1-yl)pyridine-3-carbonitrile
SMILESC.CN1CCN(c2ncccc2C#N)C(c2ccccc2)C1.CN1CCNC(c2ccccc2)C1.N#Cc1cccnc1Cl
InChIInChI=1S/C17H18N4.C11H16N2.C6H3ClN2.CH4/c1-20-10-11-21(17-15(12-18)8-5-9-19-17)16(13-20)14-6-3-2-4-7-14;1-13-8-7-12-11(9-13)10-5-3-2-4-6-10;7-6-5(4-8)2-1-3-9-6;/h2-9,16H,10-11,13H2,1H3;2-6,11-12H,7-9H2,1H3;1-3H;1H4
InChIKeyAJDWFBZDKABEIX-UHFFFAOYSA-N
XLogP5.95
TPSA95.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.22
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[(2,5-dichlorophenyl)methyl]-7-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine
CID 46906624
2''-Cyclohexylamino-6-piperazin-1-yl[2,4'']bipyridinyl-4-carbonitrile
CID 46901547
2''-Phenylamino-6-piperazin-1-yl[2,4'']bipyridinyl-4-carbonitrile
CID 46901548
1-(2-Chloro-3,6-difluorobenzyl)-7-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]-1,2,3,4-tetrahydropyrido[2,3-b]pyrazine
CID 46906669
chi3L1-IN-2
CID 168679001
US12325701, Example 56.
CID 168679003
US12325701, Example 86.
CID 168679033
1-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 50906614
2'-(trans-4-Aminocyclohexylamino)-5'-chloro-6-(3-fluorobenzylamino)-2,4'-bipyridine-4-carbonitrile
CID 66937194
4-N-[5-chloro-4-[6-[(3-methylphenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 68405072
5-chloro-4-[6-(cyclohexylmethylamino)-2-pyridinyl]-N-[(3R)-piperidin-3-yl]pyridin-2-amine
CID 68405100
5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[(3R)-piperidin-3-yl]pyridin-2-amine
CID 68405141

Frequently Asked Questions

What is the IUPAC name of 2-chloropyridine-3-carbonitrile;methane;1-methyl-3-phenylpiperazine;2-(4-methyl-2-phenylpiperazin-1-yl)pyridine-3-carbonitrile?
The IUPAC name of 2-chloropyridine-3-carbonitrile;methane;1-methyl-3-phenylpiperazine;2-(4-methyl-2-phenylpiperazin-1-yl)pyridine-3-carbonitrile (CID 157131789) is 2-chloropyridine-3-carbonitrile;methane;1-methyl-3-phenylpiperazine;2-(4-methyl-2-phenylpiperazin-1-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloropyridine-3-carbonitrile;methane;1-methyl-3-phenylpiperazine;2-(4-methyl-2-phenylpiperazin-1-yl)pyridine-3-carbonitrile?
The canonical SMILES for 2-chloropyridine-3-carbonitrile;methane;1-methyl-3-phenylpiperazine;2-(4-methyl-2-phenylpiperazin-1-yl)pyridine-3-carbonitrile is C.CN1CCN(c2ncccc2C#N)C(c2ccccc2)C1.CN1CCNC(c2ccccc2)C1.N#Cc1cccnc1Cl.
What is the InChIKey of 2-chloropyridine-3-carbonitrile;methane;1-methyl-3-phenylpiperazine;2-(4-methyl-2-phenylpiperazin-1-yl)pyridine-3-carbonitrile?
The InChIKey is AJDWFBZDKABEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4.C11H16N2.C6H3ClN2.CH4/c1-20-10-11-21(17-15(12-18)8-5-9-19-17)16(13-20)14-6-3-2-4-7-14;1-13-8-7-12-11(9-13)10-5-3-2-4-6-10;7-6-5(4-8)2-1-3-9-6;/h2-9,16H,10-11,13H2,1H3;2-6,11-12H,7-9H2,1H3;1-3H;1H4.
What are the key properties of 2-chloropyridine-3-carbonitrile;methane;1-methyl-3-phenylpiperazine;2-(4-methyl-2-phenylpiperazin-1-yl)pyridine-3-carbonitrile?
2-chloropyridine-3-carbonitrile;methane;1-methyl-3-phenylpiperazine;2-(4-methyl-2-phenylpiperazin-1-yl)pyridine-3-carbonitrile has a molecular weight of 609.22 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropyridine-3-carbonitrile;methane;1-methyl-3-phenylpiperazine;2-(4-methyl-2-phenylpiperazin-1-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 157131789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).