7-bromo-8-fluoro-6-methyl-4-(4-methylpiperazin-1-yl)-2-(oxan-4-yloxy)quinazoline;ethane

C21H30BrFN4O2 — CID 176976111

IUPAC7-bromo-8-fluoro-6-methyl-4-(4-methylpiperazin-1-yl)-2-(oxan-4-yloxy)quinazoline;ethane
SMILESCC.Cc1cc2c(N3CCN(C)CC3)nc(OC3CCOCC3)nc2c(F)c1Br
InChIInChI=1S/C19H24BrFN4O2.C2H6/c1-12-11-14-17(16(21)15(12)20)22-19(27-13-3-9-26-10-4-13)23-18(14)25-7-5-24(2)6-8-25;1-2/h11,13H,3-10H2,1-2H3;1-2H3
InChIKeyHPNRGMGALLNPDH-UHFFFAOYSA-N
MW469.40 g/mol
LogP4.18
Rot. Bonds3

About 7-bromo-8-fluoro-6-methyl-4-(4-methylpiperazin-1-yl)-2-(oxan-4-yloxy)quinazoline;ethane

7-bromo-8-fluoro-6-methyl-4-(4-methylpiperazin-1-yl)-2-(oxan-4-yloxy)quinazoline;ethane (PubChem CID 176976111) has the molecular formula C21H30BrFN4O2 and a molecular weight of 469.40 g/mol. Its IUPAC name is 7-bromo-8-fluoro-6-methyl-4-(4-methylpiperazin-1-yl)-2-(oxan-4-yloxy)quinazoline;ethane.

Molecular Properties

Compound Name7-bromo-8-fluoro-6-methyl-4-(4-methylpiperazin-1-yl)-2-(oxan-4-yloxy)quinazoline;ethane
PubChem CID176976111
Molecular FormulaC21H30BrFN4O2
Molecular Weight469.40 g/mol
Exact Mass468.15
IUPAC Name7-bromo-8-fluoro-6-methyl-4-(4-methylpiperazin-1-yl)-2-(oxan-4-yloxy)quinazoline;ethane
SMILESCC.Cc1cc2c(N3CCN(C)CC3)nc(OC3CCOCC3)nc2c(F)c1Br
InChIInChI=1S/C19H24BrFN4O2.C2H6/c1-12-11-14-17(16(21)15(12)20)22-19(27-13-3-9-26-10-4-13)23-18(14)25-7-5-24(2)6-8-25;1-2/h11,13H,3-10H2,1-2H3;1-2H3
InChIKeyHPNRGMGALLNPDH-UHFFFAOYSA-N
XLogP4.18
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.40
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-bromo-8-fluoro-6-methyl-4-(4-methylpiperazin-1-yl)-2-(oxan-4-yloxy)quinazoline;ethane with MolForge

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Related Compounds

tert-butyl 7-[7-bromo-8-fluoro-6-methyl-2-(1-methylazepan-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 166832473
7-bromo-6-methyl-2-(oxan-4-yloxy)-8-(1-phenylethoxy)-4-piperidin-1-ylquinazoline
CID 176976516
tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(oxan-4-yl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 139508215
7-bromo-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-methyl-2-(oxan-4-yloxy)-8-(1-phenylethoxy)quinazoline
CID 176976576
tert-butyl 7-[7-bromo-6-ethyl-8-fluoro-2-[1-(2-methoxyethyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 166832319
4-[7-bromo-8-fluoro-6-formyl-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid
CID 174199953
6-chloro-4-(2,7-diazaspiro[3.5]nonan-7-yl)-8-fluoro-2-(1-methylpiperidin-4-yl)oxy-7-(5-methyl-1H-pyrazol-4-yl)quinazoline
CID 155683685
tert-butyl 7-[7-bromo-6-ethyl-8-fluoro-2-(3-fluoro-1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 166832453
6-chloro-4-(2,7-diazaspiro[3.5]nonan-7-yl)-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-2-(1-methylpiperidin-4-yl)oxyquinazoline
CID 155683750
[4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-methylborinic acid
CID 171753969
4-[7-bromo-6-cyclopropyl-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid
CID 174158210
7-bromo-6-chloro-8-fluoro-2-methoxy-4-piperazin-1-ylquinazoline
CID 165123929

Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-fluoro-6-methyl-4-(4-methylpiperazin-1-yl)-2-(oxan-4-yloxy)quinazoline;ethane?
The IUPAC name of 7-bromo-8-fluoro-6-methyl-4-(4-methylpiperazin-1-yl)-2-(oxan-4-yloxy)quinazoline;ethane (CID 176976111) is 7-bromo-8-fluoro-6-methyl-4-(4-methylpiperazin-1-yl)-2-(oxan-4-yloxy)quinazoline;ethane.
What is the SMILES notation for 7-bromo-8-fluoro-6-methyl-4-(4-methylpiperazin-1-yl)-2-(oxan-4-yloxy)quinazoline;ethane?
The canonical SMILES for 7-bromo-8-fluoro-6-methyl-4-(4-methylpiperazin-1-yl)-2-(oxan-4-yloxy)quinazoline;ethane is CC.Cc1cc2c(N3CCN(C)CC3)nc(OC3CCOCC3)nc2c(F)c1Br.
What is the InChIKey of 7-bromo-8-fluoro-6-methyl-4-(4-methylpiperazin-1-yl)-2-(oxan-4-yloxy)quinazoline;ethane?
The InChIKey is HPNRGMGALLNPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrFN4O2.C2H6/c1-12-11-14-17(16(21)15(12)20)22-19(27-13-3-9-26-10-4-13)23-18(14)25-7-5-24(2)6-8-25;1-2/h11,13H,3-10H2,1-2H3;1-2H3.
What are the key properties of 7-bromo-8-fluoro-6-methyl-4-(4-methylpiperazin-1-yl)-2-(oxan-4-yloxy)quinazoline;ethane?
7-bromo-8-fluoro-6-methyl-4-(4-methylpiperazin-1-yl)-2-(oxan-4-yloxy)quinazoline;ethane has a molecular weight of 469.40 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-fluoro-6-methyl-4-(4-methylpiperazin-1-yl)-2-(oxan-4-yloxy)quinazoline;ethane is sourced from PubChem (CID 176976111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).