6-chloro-N-ethyl-5-[4-[(3-ethyl-5-fluoro-2-oxo-1,4-dihydroquinazolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide

C23H28ClFN6O2 — CID 169102575

IUPAC6-chloro-N-ethyl-5-[4-[(3-ethyl-5-fluoro-2-oxo-1,4-dihydroquinazolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
SMILESCCNC(=O)c1ccc(N2CCN(Cc3cc(F)c4c(c3)NC(=O)N(CC)C4)CC2)c(Cl)n1
InChIInChI=1S/C23H28ClFN6O2/c1-3-26-22(32)18-5-6-20(21(24)27-18)31-9-7-29(8-10-31)13-15-11-17(25)16-14-30(4-2)23(33)28-19(16)12-15/h5-6,11-12H,3-4,7-10,13-14H2,1-2H3,(H,26,32)(H,28,33)
InChIKeyLHKFVIAETLWJLL-UHFFFAOYSA-N
MW474.97 g/mol
LogP3.31
Rot. Bonds6

About 6-chloro-N-ethyl-5-[4-[(3-ethyl-5-fluoro-2-oxo-1,4-dihydroquinazolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide

6-chloro-N-ethyl-5-[4-[(3-ethyl-5-fluoro-2-oxo-1,4-dihydroquinazolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (PubChem CID 169102575) has the molecular formula C23H28ClFN6O2 and a molecular weight of 474.97 g/mol. Its IUPAC name is 6-chloro-N-ethyl-5-[4-[(3-ethyl-5-fluoro-2-oxo-1,4-dihydroquinazolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-ethyl-5-[4-[(3-ethyl-5-fluoro-2-oxo-1,4-dihydroquinazolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
PubChem CID169102575
Molecular FormulaC23H28ClFN6O2
Molecular Weight474.97 g/mol
Exact Mass474.19
IUPAC Name6-chloro-N-ethyl-5-[4-[(3-ethyl-5-fluoro-2-oxo-1,4-dihydroquinazolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
SMILESCCNC(=O)c1ccc(N2CCN(Cc3cc(F)c4c(c3)NC(=O)N(CC)C4)CC2)c(Cl)n1
InChIInChI=1S/C23H28ClFN6O2/c1-3-26-22(32)18-5-6-20(21(24)27-18)31-9-7-29(8-10-31)13-15-11-17(25)16-14-30(4-2)23(33)28-19(16)12-15/h5-6,11-12H,3-4,7-10,13-14H2,1-2H3,(H,26,32)(H,28,33)
InChIKeyLHKFVIAETLWJLL-UHFFFAOYSA-N
XLogP3.31
TPSA80.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-ethyl-5-[4-[(3-ethyl-2-oxo-1,4-dihydroquinazolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 169102604
6-chloro-5-[4-[(3-ethyl-5-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 169102585
4-[4-[(3-ethyl-2-oxo-1,4-dihydroquinazolin-7-yl)methyl]piperazin-1-yl]-3-fluoro-N-methylbenzamide
CID 170981311
6-chloro-5-[4-[(9-fluoro-4-oxo-3,5-dihydro-1H-furo[3,4-c]quinolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 171572846
N-ethyl-5-[4-[(5-fluoro-3-methyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-methylpyridine-2-carboxamide
CID 169102626
6-chloro-5-[4-[(9-fluoro-3-methyl-4-oxo-5H-pyrazolo[1,5-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 171572891
6-chloro-N-(3,3-difluoroazetidin-1-yl)-5-[4-[(3-ethyl-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 178131756
6-fluoro-5-[4-[(3-fluoro-11-methyl-10-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 171545008
5-[4-[(3-ethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
CID 169189566
N-ethyl-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzamide
CID 46043618
6-fluoro-5-[4-[(9-fluoro-4-oxo-1,2,3,5-tetrahydrocyclopenta[c]quinolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 168982808
6-chloro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinolin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 159964835

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-ethyl-5-[4-[(3-ethyl-5-fluoro-2-oxo-1,4-dihydroquinazolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?
The IUPAC name of 6-chloro-N-ethyl-5-[4-[(3-ethyl-5-fluoro-2-oxo-1,4-dihydroquinazolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (CID 169102575) is 6-chloro-N-ethyl-5-[4-[(3-ethyl-5-fluoro-2-oxo-1,4-dihydroquinazolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-chloro-N-ethyl-5-[4-[(3-ethyl-5-fluoro-2-oxo-1,4-dihydroquinazolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-chloro-N-ethyl-5-[4-[(3-ethyl-5-fluoro-2-oxo-1,4-dihydroquinazolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide is CCNC(=O)c1ccc(N2CCN(Cc3cc(F)c4c(c3)NC(=O)N(CC)C4)CC2)c(Cl)n1.
What is the InChIKey of 6-chloro-N-ethyl-5-[4-[(3-ethyl-5-fluoro-2-oxo-1,4-dihydroquinazolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?
The InChIKey is LHKFVIAETLWJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN6O2/c1-3-26-22(32)18-5-6-20(21(24)27-18)31-9-7-29(8-10-31)13-15-11-17(25)16-14-30(4-2)23(33)28-19(16)12-15/h5-6,11-12H,3-4,7-10,13-14H2,1-2H3,(H,26,32)(H,28,33).
What are the key properties of 6-chloro-N-ethyl-5-[4-[(3-ethyl-5-fluoro-2-oxo-1,4-dihydroquinazolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?
6-chloro-N-ethyl-5-[4-[(3-ethyl-5-fluoro-2-oxo-1,4-dihydroquinazolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 474.97 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-ethyl-5-[4-[(3-ethyl-5-fluoro-2-oxo-1,4-dihydroquinazolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 169102575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).