2-chloro-6-(dimethylamino)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]pyridine-4-carboxamide

C21H28ClN5O — CID 86944435

IUPAC2-chloro-6-(dimethylamino)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]pyridine-4-carboxamide
SMILESCN1CCN(CCc2ccc(NC(=O)c3cc(Cl)nc(N(C)C)c3)cc2)CC1
InChIInChI=1S/C21H28ClN5O/c1-25(2)20-15-17(14-19(22)24-20)21(28)23-18-6-4-16(5-7-18)8-9-27-12-10-26(3)11-13-27/h4-7,14-15H,8-13H2,1-3H3,(H,23,28)
InChIKeyLPWFNURJVUGYSN-UHFFFAOYSA-N
MW401.94 g/mol
LogP2.84
Rot. Bonds6

About 2-chloro-6-(dimethylamino)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]pyridine-4-carboxamide

2-chloro-6-(dimethylamino)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]pyridine-4-carboxamide (PubChem CID 86944435) has the molecular formula C21H28ClN5O and a molecular weight of 401.94 g/mol. Its IUPAC name is 2-chloro-6-(dimethylamino)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-6-(dimethylamino)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]pyridine-4-carboxamide
PubChem CID86944435
Molecular FormulaC21H28ClN5O
Molecular Weight401.94 g/mol
Exact Mass401.20
IUPAC Name2-chloro-6-(dimethylamino)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]pyridine-4-carboxamide
SMILESCN1CCN(CCc2ccc(NC(=O)c3cc(Cl)nc(N(C)C)c3)cc2)CC1
InChIInChI=1S/C21H28ClN5O/c1-25(2)20-15-17(14-19(22)24-20)21(28)23-18-6-4-16(5-7-18)8-9-27-12-10-26(3)11-13-27/h4-7,14-15H,8-13H2,1-3H3,(H,23,28)
InChIKeyLPWFNURJVUGYSN-UHFFFAOYSA-N
XLogP2.84
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 108743672
N-[3-(carbamoylamino)phenyl]-4-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 143229247
N-(4-chlorophenyl)-4-(2-pyrrolidin-1-ylethyl)benzamide
CID 70967822
3-(3-chlorophenyl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1,2-oxazole-5-carboxamide
CID 86874536
2-(3-chlorophenyl)-5-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]triazole-4-carboxamide
CID 87032434
N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1-methylpyrazol-3-yl)-3H-benzimidazole-5-carboxamide
CID 165417322
N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1-methylpyrrol-2-yl)-3H-benzimidazole-5-carboxamide
CID 165422908
2,6-dichloro-N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyridine-4-carboxamide
CID 18422103
3-(2-chlorophenyl)-5-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1,2-oxazole-4-carboxamide
CID 87032432
4-(benzimidazol-1-yl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]benzamide
CID 86822181
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 55663526
N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1H-pyrazol-4-yl)-3H-benzimidazole-5-carboxamide
CID 165427987

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(dimethylamino)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]pyridine-4-carboxamide?
The IUPAC name of 2-chloro-6-(dimethylamino)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]pyridine-4-carboxamide (CID 86944435) is 2-chloro-6-(dimethylamino)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-6-(dimethylamino)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-6-(dimethylamino)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]pyridine-4-carboxamide is CN1CCN(CCc2ccc(NC(=O)c3cc(Cl)nc(N(C)C)c3)cc2)CC1.
What is the InChIKey of 2-chloro-6-(dimethylamino)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]pyridine-4-carboxamide?
The InChIKey is LPWFNURJVUGYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O/c1-25(2)20-15-17(14-19(22)24-20)21(28)23-18-6-4-16(5-7-18)8-9-27-12-10-26(3)11-13-27/h4-7,14-15H,8-13H2,1-3H3,(H,23,28).
What are the key properties of 2-chloro-6-(dimethylamino)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]pyridine-4-carboxamide?
2-chloro-6-(dimethylamino)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]pyridine-4-carboxamide has a molecular weight of 401.94 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(dimethylamino)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 86944435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).