6-chloro-5-[4-[(3-ethyl-5-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide

C22H24ClFN6O3 — CID 169102585

IUPAC6-chloro-5-[4-[(3-ethyl-5-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
SMILESCCn1c(=O)[nH]c2cc(CN3CCN(c4ccc(C(=O)NC)nc4Cl)CC3)cc(F)c2c1=O
InChIInChI=1S/C22H24ClFN6O3/c1-3-30-21(32)18-14(24)10-13(11-16(18)27-22(30)33)12-28-6-8-29(9-7-28)17-5-4-15(20(31)25-2)26-19(17)23/h4-5,10-11H,3,6-9,12H2,1-2H3,(H,25,31)(H,27,33)
InChIKeyWPTSFIOHKOUSCW-UHFFFAOYSA-N
MW474.92 g/mol
LogP1.58
Rot. Bonds5

About 6-chloro-5-[4-[(3-ethyl-5-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide

6-chloro-5-[4-[(3-ethyl-5-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide (PubChem CID 169102585) has the molecular formula C22H24ClFN6O3 and a molecular weight of 474.92 g/mol. Its IUPAC name is 6-chloro-5-[4-[(3-ethyl-5-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-5-[4-[(3-ethyl-5-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
PubChem CID169102585
Molecular FormulaC22H24ClFN6O3
Molecular Weight474.92 g/mol
Exact Mass474.16
IUPAC Name6-chloro-5-[4-[(3-ethyl-5-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
SMILESCCn1c(=O)[nH]c2cc(CN3CCN(c4ccc(C(=O)NC)nc4Cl)CC3)cc(F)c2c1=O
InChIInChI=1S/C22H24ClFN6O3/c1-3-30-21(32)18-14(24)10-13(11-16(18)27-22(30)33)12-28-6-8-29(9-7-28)17-5-4-15(20(31)25-2)26-19(17)23/h4-5,10-11H,3,6-9,12H2,1-2H3,(H,25,31)(H,27,33)
InChIKeyWPTSFIOHKOUSCW-UHFFFAOYSA-N
XLogP1.58
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.92
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-chloro-5-[4-[(3-ethyl-5-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide with MolForge

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Related Compounds

5-[4-[(3-ethyl-5-methyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
CID 169102592
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
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
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-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
5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,6-bis(trideuteriomethyl)pyridine-2-carboxamide
CID 168957380
6-fluoro-5-[4-[(9-fluoro-4-oxo-5H-furo[2,3-c]quinolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 171572859
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
5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,4-dimethyl-1,3-thiazole-2-carboxamide
CID 168900088
6-chloro-5-[4-[(3-ethyl-2-oxo-1H-1,6-naphthyridin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 155586931
5-[4-[[5-(1,2-dihydroxyethyl)-3-methyl-2,4-dioxo-1H-quinazolin-7-yl]methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide
CID 168957283
6-chloro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 162524536

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[4-[(3-ethyl-5-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 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) is 6-chloro-5-[4-[(3-ethyl-5-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 6-chloro-5-[4-[(3-ethyl-5-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 6-chloro-5-[4-[(3-ethyl-5-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide is CCn1c(=O)[nH]c2cc(CN3CCN(c4ccc(C(=O)NC)nc4Cl)CC3)cc(F)c2c1=O.
What is the InChIKey of 6-chloro-5-[4-[(3-ethyl-5-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The InChIKey is WPTSFIOHKOUSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN6O3/c1-3-30-21(32)18-14(24)10-13(11-16(18)27-22(30)33)12-28-6-8-29(9-7-28)17-5-4-15(20(31)25-2)26-19(17)23/h4-5,10-11H,3,6-9,12H2,1-2H3,(H,25,31)(H,27,33).
What are the key properties of 6-chloro-5-[4-[(3-ethyl-5-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
6-chloro-5-[4-[(3-ethyl-5-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 474.92 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[4-[(3-ethyl-5-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 169102585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).