N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-2-[6-fluoro-5-[2-(methylamino)ethylamino]-2-pyridinyl]-N,6-dimethylquinoline-4-carboxamide

C27H32FN7O — CID 164767239

IUPACN-[(2-ethyl-3-methylimidazol-4-yl)methyl]-2-[6-fluoro-5-[2-(methylamino)ethylamino]-2-pyridinyl]-N,6-dimethylquinoline-4-carboxamide
SMILESCCc1ncc(CN(C)C(=O)c2cc(-c3ccc(NCCNC)c(F)n3)nc3ccc(C)cc23)n1C
InChIInChI=1S/C27H32FN7O/c1-6-25-31-15-18(35(25)5)16-34(4)27(36)20-14-24(32-21-8-7-17(2)13-19(20)21)22-9-10-23(26(28)33-22)30-12-11-29-3/h7-10,13-15,29-30H,6,11-12,16H2,1-5H3
InChIKeySARNLYKFNMVFMS-UHFFFAOYSA-N
MW489.60 g/mol
LogP3.94
Rot. Bonds9

About N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-2-[6-fluoro-5-[2-(methylamino)ethylamino]-2-pyridinyl]-N,6-dimethylquinoline-4-carboxamide

N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-2-[6-fluoro-5-[2-(methylamino)ethylamino]-2-pyridinyl]-N,6-dimethylquinoline-4-carboxamide (PubChem CID 164767239) has the molecular formula C27H32FN7O and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-2-[6-fluoro-5-[2-(methylamino)ethylamino]-2-pyridinyl]-N,6-dimethylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(2-ethyl-3-methylimidazol-4-yl)methyl]-2-[6-fluoro-5-[2-(methylamino)ethylamino]-2-pyridinyl]-N,6-dimethylquinoline-4-carboxamide
PubChem CID164767239
Molecular FormulaC27H32FN7O
Molecular Weight489.60 g/mol
Exact Mass489.27
IUPAC NameN-[(2-ethyl-3-methylimidazol-4-yl)methyl]-2-[6-fluoro-5-[2-(methylamino)ethylamino]-2-pyridinyl]-N,6-dimethylquinoline-4-carboxamide
SMILESCCc1ncc(CN(C)C(=O)c2cc(-c3ccc(NCCNC)c(F)n3)nc3ccc(C)cc23)n1C
InChIInChI=1S/C27H32FN7O/c1-6-25-31-15-18(35(25)5)16-34(4)27(36)20-14-24(32-21-8-7-17(2)13-19(20)21)22-9-10-23(26(28)33-22)30-12-11-29-3/h7-10,13-15,29-30H,6,11-12,16H2,1-5H3
InChIKeySARNLYKFNMVFMS-UHFFFAOYSA-N
XLogP3.94
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-2-[5-[[2-hydroxy-3-(methylamino)propyl]amino]-6-methyl-2-pyridinyl]-N,6-dimethylquinoline-4-carboxamide
CID 164767370
6-chloro-2-[6-ethyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylquinoline-4-carboxamide
CID 167060319
N-[(5-ethyl-2H-pyrrol-3-yl)methyl]-6-hydroxy-N-methyl-2-[6-methyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]quinoline-4-carboxamide
CID 167060364
N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-6-hydroxy-2-[3-hydroxy-5-[2-(methylamino)ethylamino]phenyl]-N-methylquinazoline-4-carboxamide
CID 167060347
2-[6-[2-(dimethylamino)ethylamino]-2-methyl-3-pyridinyl]-N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-N,6-dimethylquinazoline-4-carboxamide
CID 164767296
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-[5-[[2-hydroxy-3-(methylamino)propyl]amino]-6-methyl-2-pyridinyl]-N,6-dimethylquinoline-4-carboxamide
CID 164767408
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,6-dimethyl-2-[6-methyl-5-[3-(methylamino)propoxy]-2-pyridinyl]quinoline-4-carboxamide
CID 164766969
2-[5-[2-(dimethylamino)ethylamino]-6-methyl-2-pyridinyl]-N,6-dimethyl-N-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]quinoline-4-carboxamide
CID 164766934
N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-6-hydroxy-N-methyl-2-[6-methyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]quinoline-4-carboxamide
CID 167060344
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-(methoxymethyl)-N-methyl-2-[6-methyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]quinoline-4-carboxamide
CID 164767070
N-[(E)-3-[ethyl-(methylideneamino)amino]-2-methylbut-2-enyl]-6-(methoxymethyl)-N-methyl-2-[6-methyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]quinoline-4-carboxamide
CID 167060321
N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-6-hydroxy-N-methyl-2-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)quinazoline-4-carboxamide
CID 167060298

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-2-[6-fluoro-5-[2-(methylamino)ethylamino]-2-pyridinyl]-N,6-dimethylquinoline-4-carboxamide?
The IUPAC name of N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-2-[6-fluoro-5-[2-(methylamino)ethylamino]-2-pyridinyl]-N,6-dimethylquinoline-4-carboxamide (CID 164767239) is N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-2-[6-fluoro-5-[2-(methylamino)ethylamino]-2-pyridinyl]-N,6-dimethylquinoline-4-carboxamide.
What is the SMILES notation for N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-2-[6-fluoro-5-[2-(methylamino)ethylamino]-2-pyridinyl]-N,6-dimethylquinoline-4-carboxamide?
The canonical SMILES for N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-2-[6-fluoro-5-[2-(methylamino)ethylamino]-2-pyridinyl]-N,6-dimethylquinoline-4-carboxamide is CCc1ncc(CN(C)C(=O)c2cc(-c3ccc(NCCNC)c(F)n3)nc3ccc(C)cc23)n1C.
What is the InChIKey of N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-2-[6-fluoro-5-[2-(methylamino)ethylamino]-2-pyridinyl]-N,6-dimethylquinoline-4-carboxamide?
The InChIKey is SARNLYKFNMVFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O/c1-6-25-31-15-18(35(25)5)16-34(4)27(36)20-14-24(32-21-8-7-17(2)13-19(20)21)22-9-10-23(26(28)33-22)30-12-11-29-3/h7-10,13-15,29-30H,6,11-12,16H2,1-5H3.
What are the key properties of N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-2-[6-fluoro-5-[2-(methylamino)ethylamino]-2-pyridinyl]-N,6-dimethylquinoline-4-carboxamide?
N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-2-[6-fluoro-5-[2-(methylamino)ethylamino]-2-pyridinyl]-N,6-dimethylquinoline-4-carboxamide has a molecular weight of 489.60 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-2-[6-fluoro-5-[2-(methylamino)ethylamino]-2-pyridinyl]-N,6-dimethylquinoline-4-carboxamide is sourced from PubChem (CID 164767239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).