5-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methylpiperidin-2-one

C21H27F2N5O2 — CID 126896557

IUPAC5-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methylpiperidin-2-one
SMILESCN1CC(CN2CCN(c3ccc4ncnc(OCC(F)F)c4c3)CC2)CCC1=O
InChIInChI=1S/C21H27F2N5O2/c1-26-11-15(2-5-20(26)29)12-27-6-8-28(9-7-27)16-3-4-18-17(10-16)21(25-14-24-18)30-13-19(22)23/h3-4,10,14-15,19H,2,5-9,11-13H2,1H3
InChIKeyAERDAKCUZIPCIR-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.26
Rot. Bonds6

About 5-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methylpiperidin-2-one

5-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methylpiperidin-2-one (PubChem CID 126896557) has the molecular formula C21H27F2N5O2 and a molecular weight of 419.48 g/mol. Its IUPAC name is 5-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name5-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methylpiperidin-2-one
PubChem CID126896557
Molecular FormulaC21H27F2N5O2
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Name5-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methylpiperidin-2-one
SMILESCN1CC(CN2CCN(c3ccc4ncnc(OCC(F)F)c4c3)CC2)CCC1=O
InChIInChI=1S/C21H27F2N5O2/c1-26-11-15(2-5-20(26)29)12-27-6-8-28(9-7-27)16-3-4-18-17(10-16)21(25-14-24-18)30-13-19(22)23/h3-4,10,14-15,19H,2,5-9,11-13H2,1H3
InChIKeyAERDAKCUZIPCIR-UHFFFAOYSA-N
XLogP2.26
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methylpiperidin-2-one with MolForge

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Related Compounds

1-methyl-5-[(4-quinazolin-6-ylpiperazin-1-yl)methyl]piperidin-2-one
CID 126894474
4-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methyl-6,7-dihydro-4H-pyrano[3,4-d]pyrazole
CID 126896480
3-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methylpyrazin-2-one
CID 126896494
1-methyl-5-[[4-(4-propan-2-yloxyquinazolin-6-yl)piperazin-1-yl]methyl]pyrrolidin-2-one
CID 126895198
3-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 126896543
3-[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]pyrrolidin-2-one
CID 126896553
4-(2,2-difluoroethoxy)-6-[4-[(5-methylpyrazin-2-yl)methyl]piperazin-1-yl]quinazoline
CID 126896504
4-(2,2-difluoroethoxy)-6-[4-(5-methylpyrazin-2-yl)piperazin-1-yl]quinazoline
CID 126896570
5-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 126896518
1-methyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]piperidin-2-one
CID 138383037
1-[3-[[4-(4-cyclobutyloxyquinazolin-6-yl)piperazin-1-yl]methyl]piperidin-1-yl]ethanone
CID 126895414
6-[[4-(4-cyclopentyloxyquinazolin-6-yl)piperazin-1-yl]methyl]-4-methylmorpholin-3-one
CID 126895572

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methylpiperidin-2-one?
The IUPAC name of 5-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methylpiperidin-2-one (CID 126896557) is 5-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methylpiperidin-2-one.
What is the SMILES notation for 5-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methylpiperidin-2-one?
The canonical SMILES for 5-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methylpiperidin-2-one is CN1CC(CN2CCN(c3ccc4ncnc(OCC(F)F)c4c3)CC2)CCC1=O.
What is the InChIKey of 5-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methylpiperidin-2-one?
The InChIKey is AERDAKCUZIPCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N5O2/c1-26-11-15(2-5-20(26)29)12-27-6-8-28(9-7-27)16-3-4-18-17(10-16)21(25-14-24-18)30-13-19(22)23/h3-4,10,14-15,19H,2,5-9,11-13H2,1H3.
What are the key properties of 5-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methylpiperidin-2-one?
5-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methylpiperidin-2-one has a molecular weight of 419.48 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methylpiperidin-2-one is sourced from PubChem (CID 126896557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).